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If a porous media is being damaged by excessive stress, the elastic matrix at every infinitesimal volume separates into a 'solid' and a 'broken' component. The 'solid' part is the one that is capable of transferring stress, whereas the…
A detailed description of the statistical distribution of thermal vacancies near the melting point is presented, using copper as an example. As the temperature is increased, the average number of thermal vacancies generated by atoms…
We investigate the thermal conductivity of plumbene using molecular dynamics simulations, overcoming existing limitations by optimizing the parameters of Tersoff and Stillinger-Weber potentials via artificial neural networks. Our findings…
Dynamics of adsorption and desorption of (4S)-N on amorphous solid water are analyzed using molecular dynamics simulations. The underlying potential energy surface was provided by machine-learned interatomic potentials. Binding energies…
A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
We carried out fully-atomistic reactive molecular dynamics simulations to study the elastic properties and fracture patterns of transition metal dichalcogenide (TMD) MoX2 (X=S, Se, Te) membranes, in their 2H and 1T phases, within the…
Biological, artificial, and physical systems dissipate energy to accurately transmit information. While tools of information theory have been used to characterize information-processing capabilities, how reliably this information is…
Equilibrium phase diagrams for neutron star matter at subnuclear densities are obtained at zero temperature. Spherical, rod-like and slab-like nuclei as well as spherical and rod-like nuclear bubbles are taken into account by using a…
Many glass-forming fluids exhibit a remarkable thermodynamic scaling in which dynamic properties, such as the viscosity, the relaxation time, and the diffusion constant, can be described under different thermodynamic conditions in terms of…
Circular double stranded DNA has different topological states which are defined by their linking numbers. Equilibrium distribution of linking numbers can be obtained by closing a linear DNA into a circle by ligase. Using Monte Carlo…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
In a freely cooling granular material fluctuations in density and temperature cause position dependent energy loss. Due to strong local dissipation, pressure and energy drop rapidly and material moves from `hot' to `cold' regions, leading…
Using molecular dynamics simulation, we study structural and dynamical heterogeneities at melting in two-dimensional one-component systems with 36000 particles. Between crystal and liquid we find intermediate hexatic states, where the…
Computer simulations of structure formation in network forming materials (such as amorphous semiconductors, glasses, or fluids containing hydrogen bonds) are challenging. The problem is that large structural changes in the network topology…
Quantum fluctuations of periodic domain-wall arrays in two-dimensional incommensurate states at zero temperature are investigated using the elastic theory in the vicinity of the commensurate-incommensurate transition point. Both stripe and…
Transition phenomena between thermodynamic branch and turbulent branch in submarginal turbulent plasma are analyzed with statistical theory. Time-development of turbulent fluctuation is obtained by numerical simulations of Langevin equation…
Differential shrinkage in particulate quasi-brittle materials causes microcracking which reduces durability in these materials by increasing their mass transport properties. A hydro-mechanical three-dimensional periodic network approach was…
Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…
Thermal decay rate over an edge-shaped barrier at high dissipation is studied numerically through the computer modeling. Two sorts of the stochastic Langevin type equations are applied: (i) the Langevin equations for the coordinate and…