相关论文: Ab initio molecular dynamics study of liquid metha…
Multicomponent liquid drops in a host liquid are very relevant in various technological applications. Their dissolution or growth dynamics is complex. Differences in solubility between the drop components combined with the solutal Marangoni…
We present a numerical study of the asymmetric dumbbell model consisting of ``molecules'' constructed as two different-sized Lennard-Jones spheres connected by a rigid bond. In terms of the largest (A) particle radius, we report data for…
We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm$^3$. Along this isothermal line we performed an analysis of total charge fluctuations, which make evidence of…
We present a neutron scattering analysis of the density and the static structure factor of confined methanol at various temperatures. Confinement is performed in the cylindrical pores of MCM-41 silicates with pore diameters D=24 angstrom…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
We have studied the breakup and subsequent fluid flow in very thin films of partially wetting liquid on solid substrates, using molecular dynamics simulations. The liquid is made of short chain molecules interacting with Lennard-Jones…
We present a model for the description of orientational relaxation in hydrogen-bonding liquids. The model contains two relaxation parameters which regulate the intensity and efficiency of dissipation, as well as the memory function which is…
Adhesive contact between a thin elastic sheet and a substrate in a liquid environment arises in a range of biological, physical and technological applications. By considering the dynamics of this process that naturally couples fluid flow,…
The aim of the presented work is to analyze the impact of experimentally evaluated reactions of hydrogen abstraction on surfaces of interstellar grains on the chemical evolution of methanol and its precursors on grains and in the gas phase…
The nonstationary dynamics of topological solitons (dislocations, domain walls, fluxons) and their bound states in one-dimensional systems with high dispersion are investigated. Dynamical features of a moving kink emitting radiation and…
Methanol (CH$_{3}$OH) ice is abundant in space and is a key feedstock for seeding chemical complexity in interstellar and circumstellar environments. Despite its ubiquity, gas-phase methanol has only been detected in one disk around a…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…
The Infrared Spectrum is used as an experimental data target, to improved the TIP4P/$\epsilon$, adding harmonic potential U(r) in all bonds and harmonic potential U({\theta}) in the angle formed by the hydrogens and oxygen atoms of the…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We study a popular kinetic model introduced by Saintillan and Shelley for the dynamics of suspensions of active elongated particles where the particles are described by a distribution in space and orientation. The uniform distribution of…
Dynamic structuring of water is a key player in a large class of processes underlying biochemical and technological developments today, the latter often involving electric fields. However, the anisotropic coupling between the water…
From ab initio simulations of liquid water, the time-dependent friction functions and time-averaged non-linear effective bond potentials for the OH stretch and HOH bend vibrations are extracted. The obtained friction exhibits adiabatic…
We present a new density functional, which is the result of a natural evolution and improvement of previous density functional theories for liquid helium. We focus on the key ingredients of the theory, showing how they determine important…
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…
To analyze hydration effects on macromolecular diffusion, the friction coefficients of macromolecules were examined using molecular dynamics simulations with an all-atom model. In the present study, a method was introduced to decompose the…