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We perform Brownian dynamics simulations of semiflexible colloidal sheets with hydrodynamic interactions and thermal fluctuations in shear flow. As a function of the ratio of bending rigidity to shear energy (a dimensionless quantity we…
Energy dependence of fission observables is a key issue for wide nuclear applications. We studied real-time fission dynamics from low-energy to high excitations in the compound nucleus $^{240}$Pu with the time-dependent Hartree-Fock+BCS…
We simulate the stresses induced by temperature changes in a putative hard layer near the surface of comet 67P/Churyumov--Gerasimenko with a thermo-viscoelastic model. Such a layer could be formed by the recondensation or sintering of water…
We investigate freely cooling systems of rough spheres in two and three dimensions. Simulations using an event driven algorithm are compared with results of an approximate kinetic theory, based on the assumption of a generalized homogeneous…
We present new measurements of the thermal state of the intergalactic medium (IGM) at $z\sim2.4$ derived from absorption line profiles in the Ly$\alpha$ forest. We use a large set of high-resolution hydrodynamical simulations to calibrate…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its…
We examine the relaxation of the Kob-Andersen Lennard-Jones binary mixture using Brownian dynamics computer simulations. We find that in accordance with mode-coupling theory the self-diffusion coefficient and the relaxation time show…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
In this work, we study the thermal energy transport properties of twin graphene, which has been introduced recently as a new two-dimensional carbon nano structure. The thermal conductivity is investigated using non-equilibrium molecular…
A random fuse network, or equivalently a two-dimensional spring network with quenched disorder, is subjected to a constant load and thermal noise, and studied by means of numerical simulations. Rupture is thermally activated and the…
Macroscopic models which distinguish the longitudinal and transverse temperatures can provide improved descriptions of the microscopic shock structures as revealed by molecular dynamics simulations. Additionally, we can include three…
A statistical mechanical distance constraint model (DCM) is presented that explicitly accounts for network rigidity among constraints present within a system. Constraints are characterized by local microscopic free energy functions.…
Thermal properties of graphene display peculiar characteristics associated to the two-dimensional nature of this crystalline membrane. These properties can be changed and tuned in the presence of applied stresses, both tensile and…
In this paper we discuss the application of current it ab initio computer simulation techniques to hydrogenated amorphous silicon (a-Si:H). We begin by discussing thermal fluctuation in the number of coordination defects in the material,…
We study how the thermodynamic properties of the Triangular Plaquette Model (TPM) are influenced by the addition of extra interactions. The thermodynamics of the original TPM is trivial, while its dynamics is glassy, as usual in Kinetically…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…
We study the elastic deformations in a cross-linked polymer network film triggered by the binding of submicron particles with a sticky surface, mimicking the interactions of viral pathogens with thin films of stimulus-responsive polymeric…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
We present a molecular dynamics simulation study of the phase diagram and melting scenarios of two-dimensional Hertzian spheres with exponent 7/2. We have found multiple re-entrant melting of a single crystal with a triangular lattice in a…