Related papers: Synchronized molecular-dynamics simulation for the…
During the melting transition of dimyristoyl phosphatidylglycerol (DMPG), the order of the lipid chains and the three-dimensional, vesicular structural arrangement change simultaneously. These changes result in peculiar heat capacity…
Molecular dynamics simulations are used to investigate the connection between thermal history and physical aging in polymer glasses, in particular the effects of a temperature square step. Measurements of two-time correlation functions show…
The equilibration of sinusoidally modulated distribution of the kinetic temperature is analyzed in the $\beta$-Fermi-Pasta-Ulam-Tsingou chain with different degrees of nonlinearity and for different wavelengths of temperature modulation.…
We investigate numerically the dynamics of a single polymer in a linear shear flow. The effects of thermal fluctuations and randomly fluctuating velocity gradients are both analyzed. Angular, elongation and tumbling time statistics are…
Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. The study is based on the use of Young's equation for the…
Fire protection mainly takes place through physical or chemical pathways or both of them. The thermal diffusivity is one of the basic thermophysical properties which can connect the chemical structure. It is well-known in the literature…
This study presents a GPU-accelerated, fully coupled fluid-solid-thermal Smoothed Particle Hydrodynamics (SPH) framework for high-fidelity analysis of splash-lubricated gearboxes. A series of thermo-fluid simulations of a bevel-helical gear…
This paper reviews recent Monte Carlo simulation studies of the glassy behavior in thin polymer films. The simulations employ a version of the bond-fluctuation lattice model, in which the glass transition is driven by the competition…
We consider dense rapid shear flow of inelastically colliding hard disks. Navier-Stokes granular hydrodynamics is applied accounting for the recent finding \cite{Luding,Khain} that shear viscosity diverges at a lower density than the rest…
Polymers are widely used in industry and in our daily life because of their diverse functionality, light weight, low cost and excellent chemical stability. However, on some applications such as heat exchangers and electronic packaging, the…
Obtaining a rigorous and reliable method for linking computer simulations of polymer blends and composites at different length scales of interest is a highly desirable goal in soft matter physics. In this paper a multiscale modeling…
Large-scale molecular dynamics simulations are used to simulate a layer of nanoparticles diffusing on the surface of a liquid. Both a low viscosity liquid, represented by Lennard-Jones monomers, and a high viscosity liquid, represented by…
The role of polymers additives on the turbulent convective flow of a Rayleigh--Taylor system is investigated by means of direct numerical simulations (DNS) of Oldroyd-B viscoelastic model. The dynamics of polymers elongation follow…
Our recent study has shown that the representative phenomena of liquid helium-4 rotating in a cylinder could be simulated by solving the two-fluid model using smoothed-particle hydrodynamics (SPH) after reformulating the viscosity to…
We present results of temperature dependent measurements of dynamics of micellar nanoparticle - polymer composites of fixed volume fraction and variable polymer chain grafting density. For nanoparticles with lower grafting density we…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…
We apply a recently proposed density functional for mixtures of parallel hard cylinders, based on Rosenfeld's fundamental measure theory, to study the effect of length-polydispersity on the relative stability between the smectic and…
Soft membranes are commonly employed in shape-morphing applications, where the material is programmed to achieve a target shape upon activation by an external trigger, and as coating layers that alter the surface characteristics of bulk…