相关论文: Deep diving into the comparative study of Choline …
Despite a mounting evidence that the same gradients which active colloids use for swimming, induce important cross-interactions (phoretic interaction), they are still ignored in most many-body descriptions, perhaps to avoid complexity and a…
Column density ratios of complex organic molecules are generally constant across protostellar systems with some low-level scatter. However, the scatter in formamide (NH$_2$CHO) to methanol (CH$_3$OH) column density ratio is one of the…
With the guidance offered by nonequilibrium statistical thermodynamics, simulation techniques are elevated from brute-force computer experiments to systematic tools for extracting complete, redundancy-free and consistent coarse grained…
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…
This letter highlights the entropy exchange phenomenon in a coupled binary inter-correlating system following Haldane's non-linear statistical correlation. A unique coupling between a classical and a quantum-like system at the marginal…
Droplets form a cornerstone of the spatiotemporal organization of biomolecules in cells. These droplets are controlled using physical processes like chemical reactions and imposed gradients, which are costly to simulate using traditional…
We present a theoretical formalism for scattering of the twisted neutrons by nuclei in a kinematic regime where interference between Coulomb interaction and the strong interaction is essential. Twisted neutrons have definite quantized…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
Inelastic neutron and X-ray scattering experiments on surfaces and interfaces are a challenging topic in modern physics. Particular interest arises regarding surfaces and interfaces of soft matter and biological systems. We review both…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
The current computational study investigates the changes in solvation dynamics of water when introducing hydrophobic side chains to the molecular probe N-methyl-6-oxyquinolinium betaine. High precision transient fluorescence and absorption…
Neutral-current neutrino scattering from the deuteron leading to proton-neutron final states is considered using an approach that incorporates relativistic dynamics and consequently provides robust modeling at relatively high energies and…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
Chromates are widely used for their anticorrosive properties. Unfortunately, they are highly hazardous with environmental agencies regulating their levels to below 10 ppb in drinking water. As anion exchange resins are typically used for…
We study the non-equilibrium diffusion dynamics of supersonic lattice solitons in a classical chain of atoms with nearest-neighbor interactions coupled to a heat bath. As a specific example we choose an interaction with cubic anharmonicity.…
Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…