Related papers: Four-component united-atom model of bitumen
Molecular dynamics simulations are used to study the spreading of binary polymer nanodroplets in a cylindrical geometry. The polymers, described by the bead-spring model, spread on a flat surface with a surface-coupled Langevin thermostat…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
The general scheme for the treatment of relaxation processes and temporal autocorrelations of dynamical variables for many particle systems is presented in framework of the recurrence relations approach. The time autocorrelation functions…
Lipid structures exhibit complex and highly dynamic lateral structure; and changes in lipid density and fluidity are believed to play an essential role in membrane targeting and function. The dynamic structure of liquids on the molecular…
The issue of the stability of Pickering emulsions is tackled at a mesoscopic level using dissipative particle dynamics simulations within the Adiabatic Biased Molecular Dynamics framework. We consider the early stage of the coalescence…
Understanding molecular structure, dynamics, and reactivity requires bridging processes that occur across widely separated time scales. Conventional molecular dynamics simulations provide atomistic resolution, but their femtosecond time…
The stochastic dynamics of small elastic objects in fluid are central to many important and emerging technologies. It is now possible to measure and use the higher modes of motion of elastic structures when driven by Brownian motion alone.…
A previously proposed [X. Shan and H. Chen, Phys. Rev. E {\bf 47}, 1815, (1993)] lattice Boltzmann model for simulating fluids with multiple components and interparticle forces is described in detail. Macroscopic equations governing the…
In this work, a two-dimensional time-fractional subdiffusion model is developed to investigate the underlying transport phenomena evolving in a binary medium comprised of two sub-domains occupied by homogeneous material. We utilise an…
Chemically fueled supramolecular systems can exhibit complex, time-dependent behaviors reminiscent of living matter when maintained far from equilibrium by continuous energy or fuel consumption. Here, we introduce a minimal…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
In recent years, ultracold atoms in optical lattices have proven their great value as quantum simulators for studying strongly correlated phases and complex phenomena in solid-state systems. Here we reveal their potential as quantum…
Nonequilibrium molecular dynamics simulations are used to study the deformation behavior of disperse polymer melts by tracking test chains of length N = Mw, the weight average molecular weight, in melts of varying dispersity. At high strain…
Implementing multicomponent diffusion models in numerical combustion studies is computationally expensive; to reduce cost, numerical simulations commonly use mixture-averaged diffusion treatments or simpler models. However, the accuracy and…
A four component decomposition of the local instantaneous velocity is proposed. It brings out more readily the terms in the Navier-Stokes equations associated with different events and fluid structures of turbulent flows than the classic…
We propose a dynamical theory of low-temperature shear deformation in amorphous solids. Our analysis is based on molecular-dynamics simulations of a two-dimensional, two-component noncrystalline system. These numerical simulations reveal…
The complex shear modulus of solid $^4$He exhibits an anomaly in the same temperature region where torsion oscillators show a change in period. We propose that the observed stiffening of the shear modulus with decreasing temperature can be…
We simulate the granulation process of solid spherical particles in the presence of a viscous liquid in a horizontal rotating drum by using molecular dynamics simulations in three dimensions. The numerical approach accounts for the cohesive…
We perform molecular dynamic simulations of liquid nanoparticles deposited on a disordered substrate. The motion of the nanoparticle is characterised by a 'stick and roll' diffusive process. Long simulation times ($\simeq \mu s$), analysis…
A four-way coupling scheme for the direct numerical simulation of particle-laden flows is developed and analyzed. It employs a novel adaptive multi-relaxation time lattice Boltzmann method to simulate the fluid phase efficiently. The…