Results 281 to 290 of about 129,978 (318)

KINETIC MONTE CARLO–MOLECULAR DYNAMICS APPROACH TO MODEL SOOT INCEPTION

Combustion Science and Technology, 2004
The processes involved in soot precursor formation exhibit a wide range of timescales, spanning pico- or nanoseconds for intramolecular processes that can occur on a particle surface to milliseconds for the formation of the first soot precursors. To accurately describe the soot formation process, it is important to model the reactions happening at ...
Angela Violi, Adel F. Sarofim, Gregory A. Voth   +2 more
openaire   +1 more source

Monte Carlo + molecular dynamics modeling of radiation damages in Pu

Journal of Alloys and Compounds, 2007
Abstract The paper describes calculations on the evolution of damage cascades in self-irradiated unalloyed and gallium-alloyed δ -Pu. The fast stage of the evolution was simulated by the Monte Carlo (MC) method. When the energies of cascade particles became close to the displacement energy, the cascade configuration was transferred to a ...
V.V. Dremov, F.A. Sapozhnikov, S.I. Samarin, D.G. Modestov, N.E. Chizhkova   +4 more
openaire   +1 more source

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Langmuir, 2006
We apply a simulation protocol based on the reverse Monte Carlo (RMC) method, which incorporates an energy constraint, to model porous carbons. This method is called hybrid reverse Monte Carlo (HRMC), since it combines the features of the Monte Carlo and reverse Monte Carlo methods.
Surendra K, Jain, Roland J-M, Pellenq, Jorge P, Pikunic, Keith E, Gubbins   +3 more
openaire   +2 more sources

Monte Carlo simulations of acetonitrile with an anisotropic polarizable molecular model

Molecular Physics, 1997
Monte Carlo simulations of liquid acetonitrile were performed using the NVT ensemble. The acetonitrile molecules were modelled as fused hard sphere cores with embedded point dipoles and anisotropic point polarizability. The long-range forces were taken into account with the reaction field method.
M. HLOUCHA, U.K. DEITERS
openaire   +2 more sources

Coupled molecular dynamics-Monte Carlo modeling of gold nanowire surface fasteners

Applied Surface Science, 2020
Abstract A novel multiscale model is developed to investigate the mechanical performance of gold nanowires surface fasteners. The cold welding of two contacting nanowires of different diameters and overlapping depth was simulated using molecular dynamics simulations.
A.R. Alian, E. Mahdi, S.A. Meguid
openaire   +1 more source

A molecular model and Monte Carlo simulation of flavivirus envelope building block

Biochemical and Biophysical Research Communications, 2012
A molecular model of mature dengue virus envelope building block consisting of two E and two M protein subunits is constructed. Monte Carlo optimisation is performed for the model in the implicit membrane system. Interactions between the ectodomains and membrane parts of E and M proteins are studied, and possible role of conserved residues is suggested.
Dmitry I, Osolodkin, Liubov I, Kozlovskaya, Vladimir A, Palyulin, Vladimir M, Pentkovski, Galina G, Karganova, Nikolay S, Zefirov   +5 more
openaire   +2 more sources

Efficient 3D kinetic monte carlo method for modeling of molecular structure and dynamics

Journal of Computational Chemistry, 2014
Self‐assembly of molecular systems is an important and general problem that intertwines physics, chemistry, biology, and material sciences. Through understanding of the physical principles of self‐organization, it often becomes feasible to control the process and to obtain complex structures with tailored properties, for example, bacteria colonies of ...
Panshenskov, Mikhail, Solov'yov, Ilia, Solov'yov, Andrey V.   +2 more
openaire   +3 more sources

Molecular Modeling of Double Retrograde Vaporization Using Monte Carlo Simulations and Equations of State

The Journal of Physical Chemistry B, 2023
Vapor-liquid equilibria of binary systems consisting of a low-boiling (i.e., more volatile) and a high-boiling compound may exhibit unexpected behavior near the critical point of the low-boiling compound. Near the critical temperature of the low-boiling compound and for compositions rich in the low-boiling compound, increasing the pressure may result ...
Angel D. Cortés Morales, Nikolaos Diamantonis, Ioannis G. Economou, Cornelis J. Peters, J. Ilja Siepmann   +4 more
openaire   +2 more sources

Kinetic Monte Carlo approach for molecular modeling of adsorption

Current Opinion in Chemical Engineering, 2019
Numerical modeling of various processes is widely used in chemical engineering. One of traditionally used tools applied for equilibrium systems is Monte Carlo method that utilizes ensemble averaging of functions to be determined. An alternative approach, kinetic Monte Carlo (kMC) method, was developed in the 1960s for non-equilibrium systems to study ...
openaire   +1 more source

Molecular dynamics extensions of Monte Carlo simulation in semiconductor device modeling

Computer Physics Communications, 1991
Abstract The modeling of relaxation and transport is semiconductors is often performed using Monte Carlo techniques in which electrons follow free trajectories between discrete scattering events, the scattering events being defined to include carrier-phonon interactions and Coulomb interactions among various carrier species and the ionized impurities.
Ferry, David K., Kriman, Alfred M., Kann, Meng Jeng, Joshi, Ravindra P.   +3 more
openaire   +2 more sources