Adsorption time scales of cluster-forming systems.

A microscopic model of adsorption in cluster forming systems with competing interaction is considered. The adsorption process is described by the master equation and modelled by a kinetic Monte Carlo method. The evolution of the particle concentration and interaction energy during the adsorption of particles on a plane triangular lattice is investigated.

Structural and Thermodynamic Peculiarities of Core-Shell Particles at Fluid Interfaces from Triangular Lattice Models.

A triangular lattice model for pattern formation by core-shell particles at fluid interfaces is introduced and studied for the particle to core diameter ratio equal to 3. Repulsion for overlapping shells and attraction at larger distances due to capillary forces are assumed. Ground states and thermodynamic properties are determined analytically and by Monte Carlo simulations for soft outer- and stiffer inner shells, with different decay rates of the interparticle repulsion.

Self-intermediate scattering function of strongly interacting three-dimensional lattice gases: time- and wave-vector-dependent tracer diffusion coefficient.

We investigate the self-intermediate scattering function (SISF) in a three-dimensional (3D) cubic lattice fluid (interacting lattice gas) with attractive nearest-neighbor interparticle interactions at a temperature slightly above the critical one by means of Monte Carlo simulations. A special representation of SISF as an exponent of the mean tracer diffusion coefficient multiplied by the geometrical factor and time is considered to highlight memory effects that are included in time and wave-vector dependence of the diffusion coefficient. An analytical expression for the diffusion coefficient is suggested to reproduce the simulation data.

Molecular dynamics simulation of heat conduction through a molecular chain.

This work deals with a molecular dynamics simulation analysis of the intramolecular vibrational energy transfer in a system of two chromophores, azulene and anthracene, bridged by an aliphatic chain and is motivated by corresponding laser experiments. After selective excitation of the azulene chromophore, the subsequent intramolecular vibrational energy redistribution is monitored by analyzing the transient temperatures of the two chromophores and the chain between them. The main focus concerns the heat conduction process in the chain.

Nonequilibrium molecular dynamics simulations of vibrational energy relaxation of HOD in D2O.

Vibrational energy relaxation of HOD in deuterated water is investigated performing classical nonequilibrium molecular dynamics simulations. A flexible SPC/E model is employed to describe the intermolecular interactions and the intramolecular potential of the D(2)O solvent. A more accurate intramolecular potential is used for HOD.

Mode-specific energy absorption by solvent molecules during CO2 vibrational cooling.

Non-equilibrium molecular dynamics (NEMD) simulations of energy transfer from vibrationally excited CO(2) to CCl(4) and CH(2)Cl(2) solvent molecules are performed to identify the efficiency of different energy pathways into the solvent bath. Studying in detail the work performed by the vibrationally excited solute on the different solvent degrees of freedom, it is shown that vibration-to-vibration (V-V) processes are strongly dominant and controlled by those accepting modes which are close in frequency to the CO(2) bend and symmetric stretch vibration.

Molecular dynamics modeling of cooling of vibrationally highly excited carbon dioxide produced in the photodissociation of organic peroxides in solution.

Non-equilibrium (NEMD) and equilibrium (EMD) molecular dynamics simulations are performed to investigate the vibrational cooling and asymmetric stretch spectral evolution of highly excited carbon dioxide produced in the photodissociation of organic peroxides in the solvents dichloromethane, carbon tetrachloride and xenon. Due to strong Fermi resonance the symmetric stretching and bending modes of carbon dioxide in CH2Cl2 and CCl4 jointly relax on a ten and hundred picosecond timescale, respectively, which is in accordance with experiment. However, the high frequency CO2 asymmetric stretch vibration relaxes on a considerably longer time scale because of weak interaction with the other modes.