Related papers: Synchronized molecular-dynamics simulation for the…
Molecular dynamics simulations are used to model the thermal properties of a fluid containing solid nanoparticles (nanofluid). The flexibility of molecular simulation allows us to consider the effects of particle mass, particle-particle and…
The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
Stratified spin-up experiments in enclosed cylinders have reported the presence of small pockets of well-mixed fluids but quantitative measurements of the mixedness of the fluid has been lacking. Previous numerical simulations have not…
We use direct numerical simulations to investigate the interaction between the temperature field of a fluid and the temperature of small particles suspended in the flow, employing both one and two-way thermal coupling, in a statistically…
Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…
The temperature dependence of the hydrodynamic boundary condition between a PDMS melt and two different non-attractive surfaces made of either an OTS (octadecyltrichlorosilane) self-assembled monolayer (SAM) or a grafted layer of short PDMS…
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature T_g. Brute-force molecular…
The dynamics of polypropylene glycol, both neat and attached to silica nanoparticles, were investigated using elastic neutron backscattering and dielectric spectroscopy. The mean square displacement measured by the former is suppressed by…
Using non-equilibrium molecular dynamics (NEMD) simulation, we study thermal properties of the so-called nanoporous graphene (NPG) sheet which contains a series of nanoporous in an ordered way and was synthesized recently (Science 360…
To reduce tear and wear of machinery lubrication is essential. Lubricants form a layer between two surfaces preventing direct contact and reduce friction between moving parts and hence reduce wear. In this short letter the lubrication of…
Thin polymer films have striking dynamical properties that differ from their bulk counterparts. With the simple geometry of a stepped polymer film on a substrate, we probe mobility above and below the glass transition temperature…
We report results of molecular-dynamics simulations of a model polymer melt consisting of short non-entangled chains in the supercooled state above the critical temperature of mode-coupling theory (MCT). To analyse the dynamics of the…
Numerical methods are developed to solve the problem of abnormal changes of current (conductivity) in polymer composite films which may be used as current, pressure or temperature sensors. General nonlinear model includes the heat equation,…
Results of torsional oscillation tests are reported that were performed at the temperature T=230C on melts of a hybrid nanocomposite consisting of isotactic polypropylene reinforced with 5 wt.% of montmorillonite clay. Prior to mechanical…
Cell dynamics simulation is used to investigate the phase behavior of block copolymer/homopolymer mixture subjected to a steady shear flow. Phase transitions occur from transverse to parallel and then to perpendicular lamellar structure…
Molecular dynamics simulations of a short-chain polymer melt between two brush-covered surfaces under shear have been performed. The end-grafted polymers which constitute the brush have the same chemical properties as the free chains in the…
Molecular dynamic simulations were employed to study a water-like model confined between hydrophobic and hydrophilic plates. The phase behavior of this system is obtained for different distances between the plates and particle-plate…
The viscosity of glass-forming liquids increases by many orders of magnitude if their temperature is lowered by a mere factor of 2-3 [1,2]. Recent studies suggest that this widespread phenomenon is accompanied by spatially heterogeneous…
By simulating the first order globule-crystal transition of a flexible homopolymer chain, both by collision dynamics and Monte Carlo with non-kinetic moves, we show that the effective and the thermodynamic transition temperatures are…