Related papers: Temperature dependence study of water dynamics in …
The effect of the applied trajectory length on the convergence of the static dielectric constant and the self-diffusion coefficient were examined for the SPC/E water model in the NVT ensemble with different system size at 293 K. Very long…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
Molecular dynamics (MD) simulations are used to determine the diffusion coefficients, electrophoretic mobilities and electrical conductivity of a charged colloidal suspension in the salt-free regime as a function of the colloid charge. The…
Among the numerous anomalies of water, the acceleration of dynamics under pressure is particularly puzzling. Whereas the diffusivity anomaly observed in experiments has been reproduced in several computer studies, the parallel viscosity…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
In this work we present the dielectric behavior of water with a novel flexible model that improved all three sites water models Different concentrations of the ionic liquid 1- butyl-3-methylimidazolium [bmim]…
We present a comprehensive analysis of effective temperatures based on fluctuation-dissipation relations in a model of an active fluid composed of self-propelled hard disks. We first investigate the relevance of effective temperatures in…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
Dissipative particle dynamics (DPD) and multi-particle collision (MPC) dynamics are powerful tools to study mesoscale hydrodynamic phenomena accompanied by thermal fluctuations. To understand the advantages of these types of mesoscale…
Thermal fluctuations constantly and evenly excite all vibrational modes in an equilibrium crystal. As the temperature rises, these fluctuations promote the formation of defects and eventually melting. In active solids, the self-propulsion…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…
In this Letter, we present a new experimental approach to investigate the effective temperature concept as a generalization of the fluctuation-dissipation theorem (FDT) for nonequilibrium systems. Simultaneous measurements of diffusion…
We extend an infrared-deformed soft-wall anti de-Sitter/QCD model at zero temperature to a model at finite temperature and perform hydrodynamics. To have the infalling boundary condition to make the hydrodynamic analysis possible, we treat…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
We present results of theoretical description and numerical calculation of the dynamics of molecular liquids based on the Reference Interaction Site Model / Mode-Coupling Theory. They include the temperature-pressure(density) dependence of…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
The filtration of fluid in 2D porous medium is simulated by the molecular dynamics technique. The high concentration of fluid is created at the initial point in time and the number of fluid particles is investigated in all porous. The…