Scientific Program

Conference Series Ltd invites all the participants across the globe to attend 2nd International Conference and Exhibition on Materials Science and Chemistry Berlin, Germany.

Day 2 :

  • Polymer Materials and Technology | Applied Materials Chemistry | Materials Chemistry and Physics | Nanomaterials
Location: Berlin, Germany
Speaker
Biography:

Professor Butler has been at McGill University since 1966. He has served as Department Chair and Associate Vice-Principal (Research). He is an Honorary Member of the Spectroscopy Society of Canada, a Fellow of both the Chemical Institute of Canada and the Royal Society of Chemistry. He has supervised about 200 researchers, resulting in the co-authorship of about 540 publications. His honours include thje Gerhard Herzberg Award for Excellence in Spectroscopy and the David Thomson Award for Excellence in Graduate Teaching and Supervision. His current research focuses on structural changes induced by high pressures and variable temperatures, biomass conversion, mechanochemistry and art forensics.

Abstract:

Metal-containing polymers are of considerable industrial interest - they are currently being used in molecular electronics, solar panels and catalysis. In addition, organometallic complexes such as Cr(CO)6, (η6-C6H6)Cr(CO)3 and (η5-C5H5)2Fe, when embedded in polymers, are used as infrared spectroscopy calibrants, photo-initiators for styrene polymerization and light absorbing layers in imaging devices, respectively. When subjected to high pressures, polymeric materials can evidence changes in molecular orientation, local chemical structure and even form new phases. With these possibilities in mind, we have investigated the effect of high mechanical pressures on the infrared and Raman spectra of poly(methylmetacrylate) (PMMA) and some organometallic complexes, e.g., Cr(CO)6, (η5-C5H5)Mn(CO)3 and (η6-C6H6)Cr(CO)3, embedded in PMMA, up to ~70 kbar (70,000 atm) with the aid of a commercial diamond-anvil cell. The experimental aspects of these measurements will be described and the results obtained will be discussed

Speaker
Biography:

Reshef Tenne has completed his PhD in the Hebrew Univeristy in Jerusalem (1976) and is currently an emeritus professor at the Weizmann Institute. Recently he won the Gold Medal of the Israel Chemical Society (2015) and the Rothschild Prize in Physical and Chemical Sciences (2016) as well as other recognitions and prizes.

Abstract:

This presentation is aimed at demonstrating the progress with the high-temperature synthesis and characterization of new inorganic nanotubes (INT) and fullerene-like (IF) nanoparticles (NP) from 2-D layered compounds. A few classes of new IF/INT synthesized in our laboratory will be discussed: metal nanoparticles sheathed with a monoolayer of MoS2(WS2), i.e. Au@ML-MoS2; nanotubes from misfit layered compounds- such as SrCoO2-CoO2; and Nb(Re) doped IF-MoS2 nanoparticles.

Some intriguing mechanical (capillary suction of water), optical (plasmonic) and transport (superconducitivity) prope3rties of IF/INT will be discussed. Several new applications will be described as well.

Speaker
Biography:

Hwan Kyu Kim received Ph. D from Carnegie Mellon University. After postdoctoral associate in Materials Science and Engineering at Cornell University, he joined ETRI as a project leader of polymeric photonic device group. After his career at Hannam University where he became Professor of Polymer Science and Engineering, he was invited as a distinguished professor to Korea University in 2007. He had executed the president-ship of both Korean Society of Photoscience and Korean Organic Photovoltaics Society. His current research focuses on developing advanced organic and polymeric semiconductors for dye-sensitized solar cells, perovskite solar cells as well as solar energy conversion.

Abstract:

Dye-sensitized solar cells (DSSCs) have attracted much interest as a promising renewable energy supply device based on the merits of low-cost, flexibility and easy fabrication. Very recently, a variety of organic dyes using inexpensive metals has been prepared for DSSCs. A state of the art DSC based on porphyrin-baseed solar cells with cobalt-based electrolyte has exceeded the conversion efficiency of 13.1%. For the high PCE of D-π-A sensitizer-based DSSCs, the structural modifications of a π-bridge, including tuning the energy levels and the improvement of intramolecular charge transfer (ICT) from D to A of the sensitizer, are particularly essential. We demonstrate that new thieno[3,2-b]indole(TI)-based D-π-A sensitizers and D–π–A structured Zn(II)–porphyrin sensitizers based on the structural modification of SM315 as a world champion dye for efficient retardation of charge recombination and fast dye regeneration were synthesized. The device with new porphyrin sensitizers exhibited the higher photovoltaic conversion efficiency (PCE) than those of the devices with SM315 as a world champion porphyrin dye and the TI-based DSSC exhibits a highest PCE (12.45%) than does TBT-based DSSC (9.67%). To further improve the maximum efficiency of the DSSCs, the first parallel-connected (PC) tandem DSSCs in the top cell with a TI-based sensitizer and bottom cell with a porphyrin-based sensitizer were demonstrated and an extremely high efficiency of 14.64% was achieved. In this presentation, new strategy on materials paradigm for low-cost, long-term stable, highly efficient dye-sensitized solar cells will be described in order to give right answers in overcoming the limitation of the existing technology for  the practical use.

Speaker
Biography:

Mona Tréguer-Delapierre is associate professor in materials chemistry at the University of Bordeaux. She graduated with a PhD in physical chemistry from the university of Orsay (South Paris) in 1999. She has received an award from the Chancellerie des Universités de Paris for her PhD thesis. After a postdoctoral fellowship at the University of Notre Dame, Indiana (USA) with Dan Meisel, she joined the faculty as Associate Professor in the Chemistry Department at the University of Bordeaux, in 2000.  Her current interest involves the synthesis of hybrid nanoparticles, mainly based on metal and semiconductor, with size and shape control and therefore with desired optical properties. Furthermore, her research is also focused on the surface modification and the directed self-assembly of the nanoparticles to improve their versatility.

Abstract:

Combining material components of different nature in the same nanoparticle is a new challenge in nanosciences and offers a wide range of new and largely unexplored possibilities for developing novel materials. In particular, proper design of the hybrid nanoparticle should permit a control over the interaction of the material components to combine different confinement-induced properties, create new ones or introduce new functionalization. In this presentation, we will focus on the synthetic route of metallo-dielectric components targeting sensing, photonic materials as well as superlenses. We will show how to build stable and robust raspberry-like nanostructures with close-packed plasmonic satellites with high purity and high reproducibility as well as their unusual optical properties. They exhibit numerous hot spots at satellite junctions, resulting in excellent surface-enhanced Raman scaterring (SERS) performance as well as artificial optical magnetism properties at visible light frequencies. These properties are found to be highly dependent on their structure. Finally, we will evidence how to get control of positioning of each component with respect to the other by using the concept of patchy particles. By using dielectric particles with a well-controlled number of patches at their surface, we will show how the number and the location of the plasmonic satellites could be elegantly controlled in order to enhance the optical properties. The self-assembly of these elemental nanosystems offers new possibilities to create complex supracolloids for optical metamaterials or for the ultrasensitive screening of analytical targets, such as those relevant to medical and environmental sciences.

Speaker
Biography:

Dr. Carl Lentz has been the Director of New Technology Development since 2012 at Microtek Laboratories, Inc. in Dayton, OH, USA, working to improve and develop new microencapsulation techniques and products. He graduated from James Madison University with a degree in chemistry, then went on to earn a Ph.D. from The Johns Hopkins University in Synthetic Organic Chemistry and Biochemistry.. Since then, he’s had experience in both laboratory and production scaled projects for companies such as Eastman Kodak and Ferro Corporation with his most recent work at Microtek Laboratories Inc.. He currently holds publications in 24 patents. He is assisted in this invention by Kayla Ryan. Kayla has been a Senior Chemist since January, 2016 at Microtek Laboratories, Inc. She graduated from the University of St. Thomas in St. Paul, Minnesota in 2014 with a degree in chemistry, and received her M.S. in inorganic chemistry from Syracuse University, Syracuse, New York, in 2015. She so far holds 2 patents and 1 academic publication.

Abstract:

The healthcare industry, sports and fitness industry, and military (naming a few) all require thermal comfort as well as protection from microbial growth and infection when engaging in coinciding treatments, athletic performances and job tasks.  Through recent innovation by Microtek Labs, the ability to provide thermal regulation in conjunction with antimicrobial properties has been achieved by tethering a silver (I) coating to the wall of a microencapsulated phase change material (PCM) using a surfactant.  The coated PCM microcapsule can be easily incorporated into various coatings, resins, solvent based and aqueous based systems.   The duality of thermal comfort in combination with microbial inhibition and resistance is achievable in an area that is approximately 2.7x10-7cm3.  The PCM provides thermal comfort and regulation while the silver (I) coating provides protection against microbial growth and infection.

In further explanation, a PCM is a substance with a high heat of fusion capable of storing and releasing large amounts of energy through a phase transition around a certain temperature.  PCMs are classified as latent heat storage units.  Latent heat storage is typically utilized during the solid-liquid transitions in thermal storage applications.  PCM’s can be microencapsulated for easy incorporation into innumerable applications.  Microencapsulated PCMs are currently being used in a wide variety of fields and industries including textiles, mattress and bedding, electronics, building and construction, paints and coatings, supply chain, medical, food and beverage, automotive, spacecraft thermal systems, and solar power plants.

The coating of the PCM microcapsules using silver (I) is to aide in the prevention and mitigation of microbial growth and infection. A growing and developing problem with many antimicrobial products is microbial resistance to the antimicrobials. According to the World Health Organization, antimicrobial resistance is threatening the effective prevention of infections caused by microbes, where antimicrobial resistant bacteria are causing a high percentage of infections acquired in hospitals.   Ionized Silver (I) is an antimicrobial that has shown no increase in antimicrobial resistance.  Silver (I) is detrimental to microbial cells without causing harm to animal cells. Historically, the antimicrobial activity of silver (I) was utilized in WWI to prevent infections in wounds of soldiers. In current literature, silver nanoparticles are being incorporated into clothing and textiles to prevent odors associated with bacterial and fungal growth found in sweat. The inability to effectively tether these nanoparticles to textiles causes them to wash out over time. 

Coating a particle, such as a microencapsulated PCM (Or other micro-carrier), in silver (I) allows for easy incorporation and application into a diverse array of substrates.  This can include textile coatings used to tether the particles to the fabric, paints, resins, solvent and aqueous based systems, and a variety of additional substrates for expansive industrial uses.  The unique incorporation of microencapsulated PCM with a silver (I) coating allows for thermal regulation, antimicrobial protection and easy substrate dispersion.

Speaker
Biography:

Donglu Shi received his Ph. D in engineering from the University of Massachusetts at Amherst. Upon graduation, he worked at Argonne National Laboratory for 8 years as a staff scientist carrying out research in the field of electronic Materials. He is currently the Chair of the Materials Science and Engineering program at University of Cincinnati. He is also an Adjunct professor at the Institute for Biomedical Engineering and Nano Science at Tongji School of Medicine. Dr. Donglu Shi has published 270 SCI papers with an h-index of 46.

Abstract:

Nanoparticle mediated photothermal ablation of cancerous tissue shows promising results and applicability as a highly efficacious treatment method. As a majority of the photothermal work has been conducted with minimal attenuation of the laser before reaching the nanoparticles within surface seeded tumors in-vivo or through buffered media in-vitro, it is important to understand the effects of greater laser attenuation on photothermal efficacy mediated by changes in the scattering and absorption of the laser. Photothermal efficacy using a near infrared (NIR) 785 nm laser irradiating polystyrene (PS) stabilized magnetite (Fe3O4) nanoparticles (PS-Fe3O4) is examined on MDA-MB-231 human mammary gland adenocarcinoma in-vitro. Agarose gel columns of various heights were created to simulate soft tissue and subsequently used for NIR laser attenuation.

Speaker
Biography:

Guodong Liang has his expertise in synthesis of functional polymers using living/controlled polymerization techniques, construction of polymer nanomaterials with well-defined architectures and functionalities through assembly strategy, and exploring applications of the polymer nanomaterials in chemical sensing, imaging, and detection of water pollutants. He has developed crystallization-driven strategy for synthesis of polymer nanomaterials with high performances. Moreover, he has proposed disassembly strategy for synthesis of polymer nanoparticles smaller than 20 nm. He has been the author of 78 peer-reviewed journals including JACS, ACS Macro Lett., ACS Sensors, Macromolecules, polym. Chem., Chem. Eur. J., Chem. Commun., Carbon, and so on.

Abstract:

Detection of organic pollutants in aqueous media is crucial for ensuring quality and safety of water resource. Conventional detection methods suffer from bulky and expensive devices, as well as time-consuming procedures. Herein, we construct a type of sticky nanopads of crystallizable fluorescent polymers for facile detection of toxic pollutants in water. The nanopads with thickness of approximately 6.3 nm are comprised of a single layer of crystalline polymers with surface-enriched chromophores showing aggregation-induced emission (AIE) characteristics (Figure 1). The sticky nanopads are inclined to absorb organic pollutants in water through diverse interactions including hydrophobic, and π-π interaction. The stuck organic pollutants on the surface of nanopads subsequently quench the fluorescence emission of the chromophores. The sticky nanopads allow rapid detection of organic pollutants in the order of seconds at a concentration as low as 7 ug/L, by far quicker and more sensitive than existed fluorescent materials in literatures. The sticky nanopads of crystallizable fluorescent polymers offer a new access to rapid and sensitive detection of organic pollutants in water.

Speaker
Biography:

Sonik Bhatia did his Ph.D from Guru Nanak Dev University, Amritsar under the guidance of Dr. R. K. Bedi. Presently he is working as assistant professor in Kanya Maha Vidyalaya, Jalandhar. Dr. Bhatia has his expertise in Materials Science. He has completed one minor Research Project and recently he is working on major research project granted by University Grants Commission New Delhi. Recently he was invited in France, spain and CSIR chandigarh to present his research work on metal oxide based semiconductor.materials. He has number of publications in reputed journal.

Abstract:

Statement of the Problem:

Nowadays, tremendous increase in population and advanced industrialization augment the problems related to air and water pollutions. Growing industries promoting the environmental danger, which is an alarming threat to ecosystem. For safeguard of environment, detection of perilous gases and release of colored waste water is required for eutrophication pollution. Researchers around the globe are trying their best efforts to save the environment. For this remediation advanced oxidation process is used for potential applications. ZnO is an important semiconductor photocatalyst with high photocatalytic and gas sensing activities. For an efficient photocatalytic and gas sensing properties, it is necessary to prepare doped/co-doped ZnO compound to decrease the electron-hole recombination rates. However, lanthanide doped and co-doped metal oxide is seldom studied for photocatalytic and gas sensing applications. The purpose of this study is to describe best photocatalyst for photo degradation of dyes and gas sensing properties.

Methodology and theoretical orientation:

Economical framework has to be used for synthesis of ZnO. Indepth literature survey, simple combustion method is utilized for gas sensing and photocatalytic activities.

Findings:

Rare earth doped and co-doped ZnO nanoparticles were best photocatalyst for photodegradation of organic dyes and different gas sensing applications by varying various factors such as pH, aging time, different concentrations of doping and co-doping metals in ZnO. Complete degradation of dye was observed only in min. Gas sensing nanodevice showed better response and quick recovery time for doped/co-doped ZnO.

Conclusion & Significance:

In order to prevent the air and water pollution, well crystalline ZnO nanoparticles were synthesized by rapid and economic method which is used as photocatalyst for photodegradation of organic dyes and gas sensing applications to sense release of hazardous gases from the environment.

Speaker
Biography:

Jawad K. Oleiwi, Faculty member of department of materials engineering/ university of Technology, Baghdad/ Iraq. His field research interests are composite materials, biomaterials, implants, prosthetic materials and mechanical tests. He has more than 40 published papers in journals and conferences and has two patents in field of composite materials. Dr. Oleiwi is member of Iraqi union of Engineers since 1990 and member of Iraqi Society of Nanotechnology.

Abstract:

This study was investigated to evaluate improvements in the tensile properties of self-cure acrylic resin  reinforced with siwak fiber and bamboo fibers which were cut into 2, 6, and 12 mm lengths and used at three different concentrations  of (3, 6, and 9wt.%). The mixture of resin and fiber were cured at 2.5 bar and 55°C  in a water bath for 30 min . The cured resin specimen tested for tensile properties (tensile strength, modulus of elasticity, elongation percentage at break)  following the methods of ASTM Specification No. 638.The results illustrated that the tensile strength and modulus of elasticity tended to be improved with fiber length and concentration, the largest  values of tensile strength and modulus of elasticity  for specimens reinforced  with bamboo fibers  are ( 72.4 MPa.& 5.208 GPa.) while for  specimens reinforced  with  siwak fibers are ( 71 MPa. & 4.9 GPa.) at  optimum condition of   weight fraction ( 9% ) and  fiber length (12 mm),which was significantly higher than other formulations.

Speaker
Biography:

I am Hemalatha, i received Ph.D degree from Madurai Kamaraj University, India. My area of specialization is Nanotechnology. Currently i am working as a Research Assistant at Qatar University, Qatar. My project is related to polymer nanocomposites for piezoelectric application.

Abstract:

The poly(vinylidene fluoride) (PVDF)/ zinc oxide (ZnO) nanocomposites films were successfully prepared by mixing the fine ZnO particles into PVDF solution followed by film casting and sandwich techniques. Zinc oxide nanoparticles were synthesized by hydrothermal method. Fourier transform infrared (FT-IR) spectroscopy, X-ray diffraction (XRD) and scanning electron microscopy (SEM) were used to characterize the structure and properties of the obtained nanocomposites. The dielectric properties of the PVDF/ZnO nanocomposites were analyzed in detail. In comparison with pure PVDF, the dielectric constant of the nanocomposite (1wt% ZnO) was significantly improved. The piezoelectric co-efficients of the nanocomposites films were measured. Experimental results revealed the influence of filler on the properties of PVDF and enhancement in the output performance and dielectric properties reflects the ability for energy storage capabilities.

Speaker
Biography:

Y. Bustami is a young lecturer at School of Biological Sciences, Universiti Sains Malaysia, Pulau Pinang, Malaysia. She did her first degree at Universiti Kebangsaan Malaysia (National University of Malaysia) in Genetics (Bioscience and Biotechnology). Then, she obtained a MSc at Universiti Sains Malaysia in Biotechnology area. She completed her PhD last year (2016) in Department of Chemical Engineering, University of Waterloo, Canada. Her PhD work is on the development of nanocatalytic-based assay for the detection of an endocrine disrupting compound in aqueous solution. Her current research interest includes nanoparticles synthesis and characterization, immobilization of biomolecules on nanoparticles and development of nanosensor technology. 

Abstract:

Magnetic iron oxide-gold nanoparticles (IONPs-AuNPs) could provide a useful platform for biosensing purposes. The aim of this study was to investigate the formation of such particles using a simple electro- static self-assembly technique, and then to demonstrate their application using a glucose detection assay. AuNPs were attached to the IONPs surface by ionic interaction, as verified using UV–vis spectrophotom- etry. Then, a carbodiimide-coupling technique was used to covalently attach glucose oxidase (GOx) onto the nanoparticles’ surface and the bioactivity was measured using an ABTS colorimetric assay. For char- acterization, UV–vis spectrophotometer, DLS, zeta potential, TEM, EDX, XPS and FTIR techniques were used. The particle diameter obtained from TEM was 16.1 ± 11.1 nm and EDX confirmed the presence of Au and Fe elements. In addition, FTIR results exhibited strong vibrational modes around 1654, 1546 and 3369 cm−1 that appeared to be primarily due to immobilization of GOx onto Fe/Au. The colorimetric assay also showed a significant increase in green color intensity, due to oxidation of ABTS, with increasing glu- cose concentrations ranging from 20 M to 100 M. IONPs/Au nanoparticles showed a good potential for application in this colorimetric assay, thus suggesting an excellent basis for a nanosensor system using these particles. 

Speaker
Biography:

Gabriel Gaal is a master degree student in applied physics at University of Campinas, focusing on 3D printed electrodes for application in organic electronics and bio sensing devices. He has his expertise in instrumentation for Fused Deposition Modeling (FDM) 3D printing and application of FDM 3D printed devices in science and technology. His recent work with 3D printed microfluidic devices (Gaal, G, at. al, 2017) opened the field for simple integration of such devices with several other devices or functionalized substrates. Moreover, his experience with integration of 3D printed microchannels and functionalized substrates yielded collaborations with several groups in different fields such as bio sensors, bio and biomedical physics.

Abstract:

Nowadays, one of the biggest issues addressed to sensor fabrication is build up efficient electrodes as an alternative to the complex and expensive processes required by traditional techniques. Within this context, printed electronics arises as an interesting alternative due its simplicity and robustness to put electrodes on various surfaces. Fused Deposition Modeling (FDM) 3D printing can be widely explored as a cheap and accessible technology to fabricate electrodes. We show here the fabrication of fully 3D printed interdigitate electrodes (IDE) using a home-made FDM 3D printer and a commercial graphene-based PLA filament. We used a standard home-made 3D printer (Mendel90) with a commercial hot nozzle of 0.4 mm in diameter to extrude transparent PLA at 200ºC and a graphene-based PLA at 175ºC. The molten filament is further deposited on a hot bed (60ºC) having 200mm x 200 mm, using a mirror as the heated platen to ensure a flat and smooth printing surface. Extruder and hot table are moved by stepper motors following Cartesian coordinates, printing the object in a layer-by-layer process. The 3D printed IDEs were easily assembled within 6 minutes, and their frequency responses on aqueous medium were compared with traditional gold IDEs fabricated through microfabrication technique. Furthermore, we proposed a surface treatment with a solution of H2SO4 + KMnO4, and we observed a huge enhancement of the IDE response. Conductive tracks 3D printed with a graphene-based PLA enabled a rapid prototyping and reduction in the steps for the fabrication process of IDEs which could be assembled in a few minutes. A good electrical response was obtained via surface treatment recovering the gold IDE frequency response on aqueous media. Finally, 3D printing technology potentiates several fields with more creative ideas, cost-effective and alternative materials for a rapid prototyping of complex devices, paving the way to more abundant developments.

Speaker
Biography:

Nalan Özdemir has her expertise in biochemistry, especially separation and purification of enzymes, enzyme immobilization, preparation and characterization of enzyme-inorganic hybrid nanostructures. Dr. Özdemir is the founder of the Biochemistry Division at Chemistry Department, Faculty of Science- Erciyes University/TURKEY.

Abstract:

Enzymes are efficient and sophisticated biocatalysts. They evolve into unique biomacromolecules with three-dimensional structures consisting of a linear sequence of amino acids. Enzymes have received considerable attention owing to their unique properties, including high catalytic activity, stability, selectivity, low toxicity and water solubility. However, high cost of the enzyme purification procedures and the instability of the free enzymes in aqueous solution strictly limits their applications. To address these limitations of free enzymes, several immobilization methods have been developed. In general, immobilized enzymes show improved stability, making them efficient, reusable and economical. However, increased catalytic activity is generally limited due to mass transfer limitations between the enzyme and the substrate and conformational changes in the enzyme. Recently, Zare et al. have reported an encouraging breakthrough in enzyme immobilization with the synthesis of hybrid organic–inorganic nanoflowers have highly enhanced catalytic activity and stability. Therefore, there is a considerable interest in the synthesis and application of organic-inorganic hybrid nanoflowers.

In this study, we synthesized organic-inorganic hybrid nanoflower by using laccase as organic components and Cu2+ as the inorganic component. We examined the effects of the synthesis conditions on the formation of Laccase-Cu2+ hybrid nanoflowers. FTIR XRD, and EDX spectroscopy and SEM were used to confirm the synthesized hybrid nanoflowers. To calculate the encapsulation yields of the hybrid nanoflowers, Bradford assay was used. We observed that by changing the synthesis conditions, including enzyme concentration, pH, and temperature, the morphology and enzymatic activity of the synthesized Laccase-Cu2+ nanoflowers were changed. In the synthesis phase,  the pH influences petal density only, whereas enzyme concentration and temperature affect nanoflower size and petal density. But it should be noted that the solubility of CuSO4 depends on the pH.  The appropriate flower size and shape, enzyme content, and flower density are the critical factors for high enzymatic activity.

  • Current Innovations in Materials Chemistry | Research Aspects of Materials Chemistry | Role of Graphene in Advanced Materials
Location: Berlin, Germany
Speaker
Biography:

Ali Radhi has expertise in multiscale modeling of ceramic polymorphs and structural characterization of deformation mechanics for non-monoatomic systems. His work is based on atomistic to continuum bridging approaches for high levels of coupling during atomic simulation for optimal use of molecular dynamics approaches with fraction of the computational costs. He has built a foundation for such modeling through extensive work with algorithmic optimization with mathematics department and going through clinical attachments in hospitals in Kuwait. The model is based on real coupling without fictious forces, which insure adequate linking on multiple scales without complex mathematical formulations sing conventional Finite Element Methods FEM. The approach is adequate when spatial and temporal scalability is an issue in atomistic simulations.

Abstract:

External loads and stimuli are known to change crystalline structures with distinct structural symmetry groups. With this change, the crystalline structure should be identified through its atomic bonding represented in a large number of observed deformation mechanisms along with its embedded defects for various crystal systems. Information extracted should discern ideal crystal phases from other generated crystalline features during atomistic simulations for multiple crystalline groups. Ideally, a method for arbitrary structures is preferred for ease of transferability between multiple crystalline systems case studies. The Common Neighborhood Parameter CNP method has an optimal approach towards structural characterization through combining the advantages of both the Common Neighbor Analysis CNA and the Centrosymmetry Parameter CSP methods. A new method will be presented as an improved approach on structural analysis from predominance of the common neighbor over the current atom, termed Predominant Common Neighborhood Parameter PCNP. A more innovative method will also be presented that is based on the cumulative distance of nearest neighbors. This method rewards atoms with perfect surrounding structures with higher parametric values instead of smaller ones, labeled as Cumulative Common Neighborhood Parameter CCNP. These methods are ideal to characterize cross-atomic species interactions in a more elaborate crystalline systems and centrosymmetric space groups. The methods shown higher sensitivity than CNP for characterizing atomic features during deformation. Enhancements to the methods can be included by considering larger range of atomic interactions present in the second neighborhood locale.

Speaker
Biography:

Dr. Manuel Gaudon, associated professor, in the University of Bordeaux, 42 years old, 64 publications (Chem. Matter, Adv. Mater., Inorg. Chem., JSSC, …), 3 proceedings, 2 book-chapters, with h-index 18, more than 20 Orals in international material conferences (MRS fall-meetings, european-MRS, RSC-conferences, Euromat…). He is specialist of inorganic pigments for X-chromic properties (thermochromic, piezochromic, photochromic) with solid-state chemist approach. Mainly, he worked on inorganic oxides with various structures as molybdates (AMoO4), hematite (Fe2O3), würtzite (n-doped ZnO), vanadium oxides (V2O3, VO2, V2O5) or aluminate spinels (CoAl2O4,ZnAl2O4, MnAl2O4…). Manuel Gaudon has got a wide experience in the management of individual or collaborative projects (Fr-national, European, International ones) on infrared-reflector, on irreversible thermochromic oxides for temperature detection, on shock sensors based on piezochromic transitions of AMoO4 compounds...

Abstract:

From more than a decade, in the Institute of Condensed Matter Chemistry of Bordeaux, we have been trying, to elaborate new functional nanomaterials with their optical properties controlled both via the crystalline structural network (solid chemistry approach) and via the crystalline size and shape (material science approach). Especially, nano-powders for pigment applications are concerned. In this talk, the focus is made on the importance of the synthesis route for the obtaining of nano- or sub-micronic particles: mecanosynthesis, sol gel processes, coprecipitation, spray pyrolysis, Pechini process, polyol synthesis… are briefly described and compared in term of relative cost and drawbacks/benefits. Especially, the influence of the crystalline domain size on the opto-electronic properties of inorganic oxides is discussed from numerous examples:

-Influence of crystalline size on the structural parameters, on dopant solubility limit as well as on chemical homogeneity (atomic positions and unit-cell dimensions) is illustrated from the study of n-doped ZnO obtained from polyol route,  

-Influence of the crystalline size on the interstitial site symmetry (key factor governing the optical properties) and its consequence on the red chromaticity of hematites,

-Influence of the crystalline size on cationic distribution inside multisite matrices, especially on the (Co2+, Mn2+) chromophore distribution inside white spinel matrix. 

-Influence on the crystalline size and shape on the phase transition pressure-temperature associated with piezochromic-thermochromic phenomenon in AMoO4 compounds.

Finally, it will be shown that nowadays, such materials receive attention due to their potential applications as smart pigments, convivial temperature/pressure indicators, in the areas of safety/security improvements, gadgets, packaging, motorization, autoclaves, shock detection on fragile substrates…

Elena Voloshina

Humboldt University of Berlin ,Germany

Title: Electronic properties of graphene on metal substrates
Speaker
Biography:

Elena Voloshina received her PhD in Chemistry in 2001 from Rostov State University (Russia). She was a postdoctoral research associate at RWTH Aachen University, at the Max Planck Institute for the physics of complex systems in Dresden and at the Free University of Berlin (Germany). Since 2014 she is a Senior Researcher at the Humboldt University of Berlin. She has co-authored more than 70 publications in peer reviewed journals.

For further details, see: https://voloshinablog.wordpress.com.

Abstract:

Graphene grown on metal surfaces is an exciting field of materials chemistry and physics from different points of view. Technologically, this is the main and the most perspective way for the large-scale preparation of high-quality graphene layers of different thicknesses with controllable properties. The obtained systems might be used for many applications, like spin filters, gas sensors, or in case of graphene-based moiré structures as templates for the preparation of exceptionally well-ordered nano-cluster lattices. Along with the practical view on these systems, experimental and theoretical investigations of graphene/metal interfaces gave rise variety of fundamental questions. Two of them are: (i) nature of bonding between graphene and metal and (ii) origin of modifications of the electronic structure of graphene in vicinity of the Fermi level. Aiming to shed more light on the problem of the interaction of graphene with the substrates and modification of its electronic structure, different examples of the graphene-metal interfaces have been considered. Based on the analysis of a large amount of experimentally and computationally obtained band structures, we proposed a universal model, which allows one to describe qualitatively any graphene-metal system. All experimental observations can be understood in the framework of the approach. This work summarises the long-term debates regarding connection of the bonding strength and the valence band modification in the graphene-metal systems and paves a way for the effective control of the electronic states of graphene in the vicinity of the Fermi level.

Speaker
Biography:

Dr Yan Jiao's research interests involve discovering the origin of electrocatalytic activity possessed by carbon-based materials by computational chemistry. She also aims to design novel carbon-based catalysts for clean energy conversion reactions, including hydrogen evolution reaction, oxygen reduction reaction and carbon dioxide reduction reaction. She obtained her PhD in Chemical Engineering from the University of Queensland, and is currently working as a postdoctoral researcher in the University of Adelaide (UoA). She is the receiver of several awards, including Women's Research Excellence Award by UoA. She has received over 4400 citations and h-index is 19.

Abstract:

The dwindling supply of fossil fuels urge us to explore alternative power sources to drive our highly automotive society. Under this background, establish reliable clean and sustainable energy supplies are of great importance, and using electrochemical method to realize energy conversions hold a great promise. Among these reactions, hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR) are the most studied, due to their fundamentality in electrocatalysis and their role in hydrogen production and fuel cells, respectively. Effective candidates for these two reactions are often based on noble metals, while carbon-based metal-free electrocatalysts generally demonstrate poorer activity. Here we report evaluation of a series of heteroatom-doped graphene materials as efficient HER and ORR electrocatalysts by density functional theory calculations, with the input of spectroscopic characterizations and electrochemical measurements. Results of theoretical computations are shown to be in good agreement with experimental observations regarding the intrinsic electrocatalytic activity and the reaction mechanisms for these two reactions. As a result, we establish volcano shaped activity trends for HER and ORR on graphene-based materials, and explore their reactivity origin to guide the design of more efficient electrocatalysts. We predict that by rationally modifying particular experimentally achievable physicochemical characteristics, a practically realizable graphene-based material will have the potential to exceed the performance of the metal-based benchmarks for these two reactions.

Speaker
Biography:

Dr. Hanadi A. Almukhlifi, BSc (Chemistrty), Tabiah University, KSA. Mphil and PhD in inorganic chemistry, The University of Newcastle, Australia.

Abstract:

The complete oxidation of isobutane has been studied using the oxidation catalysts β-MnO2, α-Fe2O3 ,Co3O4 and NiO, prior to and following addition of 5wt% Au nanoparticles. The activity order is Co3O4> β-MnO2> α-Fe2O3, with the position of NiO dependent on the Ni3+ content which changes with temperature. Preformed n-hexanethiolate-stabilized gold nanoparticles, following adsorption and thermolysis in air, introduce a small amount of sulfur as adsorbed sulfate. The sulfate appears to block the reoxidation step in the Mars-van Krevelen mechanism. This can have a significant effect on catalytic activity, as observed for β-MnO2. TEM/STEM studies indicate that gold nanoparticles of 2–4 nm in diameter form, which depends on the identity of the metal oxide and its specific surface area. Gold nanoparticle size effects have been studied on NiO, and show that the apparent activation energy and temperature of initial reaction depend on nanoparticle size. Comparisons of the multicomponent Au/MOx/γ-Al2O3 (M:Al = 1:10) catalysts, where M = Mn, Fe, Co, Ni, have also been studied, and all are more active catalysts than Au/γ-Al2O3, but less active than the unsupported catalysts. Gold 4f7/2 XPS studies on Au/MOx and Au/MOx/γ-Al2O3 have shown that the only common species present is Au(0), suggesting that higher oxidation states of Au are not important in oxidation catalysis.

Speaker
Biography:

Mervette El Batouti is currently working as a Faculty of Science in the department of Chemistry of Alexandria University, Egypt.

Abstract:

Dyes are a very important class of organic pollutants that is well known for their hazardous effects on aquatic life and human beings. Several innovated techniques have recently evolved for the removal of dyes from industry and domestic effluents, among which adsorption is considered the best choice. In the present work an investigation regarding the recovery of direct dyes from aqueous streams for reuse, by macro-reticular ion exchange resins (IERs) that are relatively new in the market, has been carried out. The study included dyeing single jersey cotton grey fabrics with direct dyes from ISMAdye Company, Kafr El Dawar, Egypt. Solutions from thirteen different dyes, prepared at an average concentration between the spent and soaping liquors concentrations, were estimated spectrophotometrically, from the initial dyeing experiments, after being centrifuged, and the supernatant liquid separated, then each dye concentration determined. Batch adsorption experiments using both strong- and weak-base resins (SBR and WBR respectively) were conducted for each dye and both Freundlich and Langmuir isotherms were constructed. It was found that adsorption obeyed both isotherms, that monolayer adsorption took place, and that the dye molecular weight, structure and solubility, and type of anionic resin used, had varying effects on the extent of adsorption. Thus, direct Yellow RL had the highest adsorption on both SBR and WBR. Conversely Congo red, Violet R, and Blue RL proved to be the worst dyes adsorbed by the IERs, whereas Yellow RL and Red 8B exhibited favorable adsorption by SBR and accelerated adsorption by WBR. This way, it was possible to recover most of the dyes for reuse.

Speaker
Biography:

Vladimir L. Solozhenko is the world leading expert in high-pressure physical chemistry of boron nitride and novel superhard phases. He was the first who employed synchrotron radiation in situ studies to further advance in understating the kinetics and mechanism of phase transformations in the B–C–N–O system at extreme conditions which resulted in synthesis of new high-pressure phases i.e. cubic BC2N, diamond-like BC5, and nanocrystalline cBN, the hardest known solids after diamond. The last twenty years of his 35-years scientific career were very productive due to the international networking which enabled him to perform cutting edge research using state-of-the-art experimental facilities. Apart from impact on understanding of high-pressure physics and chemistry of compounds of light elements, the results of his work are expected to have important technological applications.

Abstract:

Chemical interaction and phase relations in the boron–phosphorus system have been systematically studied up to 8 GPa and 2800 K using synchrotron X-ray diffraction. In the whole studied pressure range solid phosphorus does not react with boron. At 5.5 GPa, phosphorus melts at 1300 K that is accompanied by appearance of cubic BP. However, unreacted solid boron and liquid phosphorus are still present, even at 2000 K. For the mixture with BP stoichiometry, the reaction is completed only above 2100 K, and quenched samples are single-phase boron phosphide. For reaction mixture of the B6P stoichiometry, formation of BP is observed immediately after phosphorus melting, while formation of rhombohedral boron subphosphide B12P2 starts only above 1750 K, and both boron phosphides coexist in the 1750-2000 K range. Above 2000 K, only B12P2 is present in the system, and quenched samples are single-phase boron subphosphide.

Similar behavior in the B–P system is observed at lower pressures. All this is indicative of the substantial kinetic barrier of reaction between elemental boron and liquid phosphorus at temperatures below 2000 K, perhaps due to a high viscosity of phosphorus melt under pressure.

At pressures to 9 GPa BP melts congruently, and the melting curve exhibits negative slope (-60 K/GPa), which is indicative of a higher density of the melt as compared to the solid phase. B12P2 also melts congruently, but the melting curve has a positive slope of +23 K/GPa. At pressures to 26 GPa, the icosahedral crystal structure of B12P2 remains stable up to the melting.

Bulk polycrystalline BP and B12P2 synthesized at 7.7 GPa by crystallization from B–P melt exhibit Vickers hardness of 28 GPa and 35GPa, respectively, which is in agreement with theoretical values predicted by the thermodynamic model of hardness.

Speaker
Biography:

Lin Zhang has his expertise in multi-scale modelling and simulations for materials. He got his B.Sc. in applied physics at Dalian University of Technology, M.Sc. in plasma physics at Dalian University of Technology, Doctor's degree (Ph.D.) at Northeastern University in China, and Post-doctor at Institute of Metal Research, Chinese Academy Science. His open and contextual analysis models have been used to characterize locally packing patterns for small clusters. He has built these models after years of experience in research, evaluation, and teaching in education institutions. The foundation is based on molecular dynamics and density functional tight-binding approaches. 

Abstract:

Over the past few decades, much attention has been paid to the understanding of the structures and properties of SiGe alloy materials owing to their potential applications in a variety of microelectronic and optical-electronic devices. Ge crystallizes in the same diamond structure as Si does, and Ge and Si can be mixed in any ratio to form SiGe alloy materials. These systems may have properties markedly different from those of their macroscopic counterparts and that depend in a highly non-trivial way on the composition and size of the clusters. Accordingly, a detailed understanding the composition and size effects of SiGe clusters can provide information that is relevant not only for basic science but also for applications. The structural, energetic, and electronic properties of small-sized SixGey (x+y=2-9) alloy clusters are studied by using the Density Functional Tight Binding (DFTB) method combined with unbiased structure optimization using a genetic algorithms (GAs) method. The results demonstrate a strong dependence of all properties not only on cluster size but also on cluster composition. In general, the Si atoms prefer to be closer to the center of the cluster (defined as the arithmetic average of all nuclear positions), whereas the Ge atoms are further away from the center. Although it in general is difficult to identify particularly stable clusters containing more than one element, some SixGey clusters are found to be more stable. According to the Mulliken gross populations, an electron transfer from the Ge atoms to the Si atoms is observed, especially for the atoms most far from the center.