Related papers: Multiple Time-Scale Behaviour and Network Dynamics…
A number of micro-scale biological flows are characterized by spatio-temporal chaos. These include dense suspensions of swimming bacteria, microtubule bundles driven by motor proteins, and dividing and migrating confluent layers of cells. A…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…
Peculiarities of interparticle interactions between methanol molecules in the methanol vapor are investigated. The bare potential is considered as a sum of repulsive, dispersive and electrostatic forces. It is supposed that H-bond is of…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
Turbulent motions are essential to the mixing of entrained fluids and are also capable of amplifying weak initial magnetic fields by small-scale dynamo action. Here we perform a systematic study of turbulent mixing in magnetized media,…
We present the theory of a new amplification regime in Travelling Wave Tubes (TWTs) composed of a slow-wave periodic structure that supports multiple electromagnetic modes that can all be synchronized with the electron beam. The interaction…
22 GHz water and 6.7 GHz methanol masers are usually thought as signposts of early stages of high-mass star formation but little is known about their associations and the physical environments they occur in. The aim was to obtain accurate…
Slow dynamics of difluorotetrachloroethane in both supercooled plastic crystal and supercooled liquid states have been investigated from Molecular Dynamics simulations. The temperature and wave-vector dependence of collective dynamics in…
We introduce a versatile machine-learning scheme for predicting dipole moments of molecular liquids to study dielectric properties. We attribute the center of mass of Wannier functions, called Wannier centers, to each chemical bond and…
We propose a generic uncertainty relationship for cross-diffusion (quasi-soliton) waves triggered by local instabilities through Thermo-Hydro-Mechano-Chemical (THMC) coupling and cross-scale feedbacks. Cross-diffusion waves nucleate when…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water…
Full-dimensional (12D) vibrational states of the methanol molecule (CH$_3$OH) have been computed using the GENIUSH-Smolyak approach and the potential energy surface from Qu and Bowman (2013). All vibrational energies are converged better…
Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…
Computer simulations recently revealed that several liquids exhibit strong correlations between virial and potential energy equilibrium fluctuations in the NVT ensemble [U. R. Pedersen {\it et al.}, Phys. Rev. Lett. {\bf 100}, 015701…
At low concentrations of methanol in ethanol-methanol binary system, the molecular interactions are seen to be uniquely complex. It is observed that the ethanol aggregates are not strictly hydrogen-bonded complexes; dispersion forces also…
We perform molecular dynamics simulations for a silica glass former model proposed by Coslovich and Pastore (CP) over a wide range of densities. The density variation can be mapped onto the change of the potential depth between Si and O…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…