Unfortunately, Prof. Jianwen Jiang will be unable to attend due to unforeseen circumstances.
CMST 2018 Keynote Speakers
Prof. Miroslava Aleksandrova Nedyalkova
Head Assistant Professor
Faculty of Chemistry and Pharmacy
University of Sofia
Molecular dynamics simulations of the spherical electrical double layer of a soft nanoparticle
Molecular dynamics simulations were performed to study the ion and water distribution around a spherical charged nanoparticle (Fig.1). A soft nanoparticle model was designed using a set of hydrophobic interaction sites distributed in six concentric spherical layers. To simulate the effect of charged functionalized groups on the nanoparticle surface, a set of charged sites were distributed in the outer layer. Four charged nanoparticle models, from a surface charge value of −0.035 C m−2 to −0.28 C m−2 were studied in NaCl and CaCl2 salt solutions at 1 M and 0.1 M concentrations to evaluate the effect of the surface charge, counterion valence, and concentration of added salt.
We obtain that Na+ and Ca+2 ions enter inside the soft nanoparticle. Monovalent ions are more accumulated inside the nanoparticle surface, whereas divalent ions are more accumulated just in the plane of the nanoparticle surface sites. The increasing of the salt concentration has little effect on the internalization of counterions, but significantly reduces the number of water molecules that enter inside the nanoparticle. The manner of distributing the surface charge in the nanoparticle (uniformly over all surface sites or discretely over a limited set of randomly selected sites) considerably affects the distribution of counterions in the proximities of the nanoparticle surface.
Dr. Miroslava Nedyalkova is a Head Assist. Prof at University of Sofia, Faculty of Chemistry and Pharmacy, Deapartment of Inorganic Chemistry and holds a PhD in Computational Chemistry; a Master of Medical and Pharmacological Biophysical Chemistry and a postgraduate Diploma in Chemistry and Physics.
The main research focus is on Computational Soft Matter – theoretical and computational techniques from different areas in soft matter and statistical mechanics. Dr. Miroslava Nedyalkova has experience of combination of the advanced chemometrics method with quantum mechanics calculation focused on exploring green solvents properties.
Dr. Miroslava Nedyalkova has also contributed to the workings of the e-learninf deveplomnt at Sofia University, iplementing elearning platfom for the students from Bachelir leval and also deveplemnt Master e-learning programs focised on Biophysiscal chemistry.
Prof. Prashant Jindal
Mechanical Engineering Department
University Institute of Engineering &Technology(U.I.E.T.), Panjab University
Dynamic mechanical characterization of PC/MWCNT composites under variable temperature
Dynamic Mechanical Analysis(DMA) has been performed on composite materials of Polycarbonates(PC) and Multi-Walled- Carbon-Nanotubes(MWCNT) for evaluation of their mechanical hardness and storage modulus under the combined effects of variable loading frequencies and temperature conditions. PC based engineering machine components, that are subjected to variable external loads and temperature conditions are not durable owing to the visco-elastic properties of PC. Composites of PC with MWCNT(2wt%, 5wt% and 10wt%) were fabricated and their mechanical characterization tests revealed that with increase in MWCNT composition both storage modulus and hardness enhanced significantly in comparison to pure PC. For 10wt% PC/MWCNT composite, average storage modulus increased in the range of 40% to 92% while the average hardness was enhanced in a range of 88% to 121% for the combined effect of temperature range of 30 0 C to 90 0 C and loading frequency range of 30Hz to 230Hz. With increase in temperatures the maxima of storage moduli and hardness for these composites shifted towards higher loading frequencies, indicating that these composites can be used for wider loading frequency range. Therefore, the experimental results of this paper have shown that the mechanical properties of PC based composite materials with minor MWCNT compositions are enhanced significantly and hence can be used for automotive and aerospace engine parts where loading frequencies are high and temperature conditions are variable.
Prof. Jianwen Jiang
Department of Chemical and Biomolecular Engineering
National University of Singapore
Computational Membrane Separations
Membrane separation technology has advantages in high energy efficiency, low capital cost, large separation capability and ease for scaling-up. A desirable membrane should possess large permeability, high selectivity, good mechanical and thermal stability. Towards the advance of high-performance membranes, extensive studies have been conducted on various materials. In the past decade, metal-organic frameworks (MOFs) have emerged as a unique class of nanoporous materials and received tremendous interest over the last decade. The variation of metal oxides and the judicious choice of controllable organic linkers allow the pore size, volume and functionality of MOFs to be readily tailored in a rational manner. Consequently, MOFs provide a wealth of opportunities for molecular engineering of new membrane materials and have been considered as versatile candidates for many important potential applications. With rapidly growing computational resources, molecular modeling and simulation have become an indispensable tool to characterize, screen, and design new materials. In this presentation, recent computational studies on MOF membranes, as well as polymer membranes, will be summarized for a variety of separations such as carbon capture, biofuel purification, water desalination, etc.
Jianwen Jiang is an associate professor in the Department of Chemical and Biomolecular Engineering, the National University of Singapore. His research expertise is computational materials modeling and simulation, currently focused on membrane and nanoporous materials for energy, environmental, and pharmaceutical applications (e.g. carbon capture, water desalination and solvent recovery). He has published over 180 technical manuscripts, as well as several invited reviews and book chapters. He is on the editorial boards of Scientific Reports, Frontier in Materials, Advances in Materials Research, and Colloid and Interface Science Communications, among others. In 2010, he received the Prestigious Engineering Achievement Award from the Institution of Engineers, Singapore.
Prof. H. A. Rahnamaye Aliabad
Department of physics
Hakim Sabzevari University
The pressure dependence of optoelectronic and thermoelectric properties of materials.
During recent decades, the demand for clean energy sources has increased. Thermoelectric materials are very important to take heat from the waste heat source and convert it useful energy The Boltzmann transport theory, full potential- linearized augmented plane wave (FP-LAPW) and pseudopotential methods are used for calculation of optoelectronic and thermoelectric properties of materials as implemented in Wien2k, Abinit and BoltzTrap codes. Our results indicate that controlling of band gap by applied external pressure on the crystal structure of materials is an effective method in order to reach to the high optoelectronic and thermoelectric performances.
H. A. Rahnamaye Aliabad is an associate professor in the Department of Physics, Hakim Sabzevari University of Iran. His fields of interests are Density Functional Theory, Bulk and Surface physics, Nanotechnology and Semiconductors. He has good experiences with WIEN2K, BOLTZTRAP and ABINIT Codes for calculation of the structural, optoelectronic, phononic and thermoelectric properties of materials. He has published over 66 papers in ISI journals. In 2012, he received the Award of the Best Researcher from Hakim Sabzevari University of Sabzevar, Iran.