Theory and simulation of molecular materials and functionality
نویسندگان
چکیده
Principle Investigators: Ferdinand Evers, Peter Woelfle CFN-Financed Scientists: Soumya Bera M.Sc. (2/3 position 2 years); collaborating Dr. A. Bagrets (full position, 4 months from C3.11) Further Scientists: Prof. Dr. A. Mirlin, Dr. P. Ostrovsky, Dr. I. Gornyi, Prof. W. Wulfhekel, Dr. F. Pauly, Prof. G. Schoen, Prof. M. Mayor External partners: Dr. I. Burmistrov (Landau Institute), Dr. M. Titov (Heriot-Watt University, Edinburgh), Dr. I. Kondov (Steinbuch Supercomputing Center at KIT), Prof. Th. Wandlowski (Universitaet Bern)
منابع مشابه
Influences of Small-Scale Effect and Boundary Conditions on the Free Vibration of Nano-Plates: A Molecular Dynamics Simulation
This paper addresses the influence of boundary conditions and small-scale effect on the free vibration of nano-plates using molecular dynamics (MD) and nonlocal elasticity theory. Based on the MD simulations, Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) is used to obtain fundamental frequencies of single layered graphene sheets (SLGSs) which modeled in this paper as the mo...
متن کاملDensity functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
متن کاملDensity functional theory study of the adsorption of NO2 molecule on Nitrogen-doped TiO2 anatase nanoparticles
Adsorption of NO2 molecule on pristine and N-doped TiO2 anatase nanoparticles have been studied using the density functional theory (DFT) technique. The structural properties (such as bond lengths and bond angles) and the electronic properties (such as density of states, band structures and atomic partial charges) have been computed for considered nanoparticles. The result...
متن کاملMolecular Dynamics Simulation of Potassium Chloride Melting(.I. Microcrystal Simulation and Sample Size Effect)
The effect of sample size on the melting parameter of simulated potassium chloride microcrystal is investigated by molecular dynamics simulation. The size of microcrystal is varied from 8 to 4096 ions. The increase in melting temperature with sample size was found to be in good agreement with the theory.
متن کاملPhysicochemical properties analysis and dopamine D2 receptor (D2R) docking of zotepine as an atypical antipsychotic antagonist
The main purpose of the present investigation is the study of therapeutically effect of Zotepine in schizophrenia disease treatment. In first step, the molecular structure of the said compound is optimized using density functional theory (DFT) technique by B3LYP functional method at 6-311++G(d,p) level of theory. Then the electronic properties of the title molecule are calculated using frontier...
متن کاملSimulation of nanodroplet impact on a solid surface
A novel computational fluid dynamics and molecular kinetic theory (CFD-MK) method was developed to simulate the impingement of a nanodroplet onto a solid surface. A numerical solution of the Navier–Stokes equation using a volume-of-fluid (VOF) technique was used to model nanodroplet deformation. Dynamic contact angle during droplet impact was obtained by molecular kinetic theory. This dynamic c...
متن کامل