相关论文: Direct atomistic modeling of solute drag by moving…
Although continuum theory has been widely used to describe the long-range elastic behavior of dislocations, it is limited in its ability to describe mechanical behaviors that occur near dislocation cores. This limit of the continuum theory…
Mathematically modeling complex transport phenomena at the molecular level can be a powerful tool for identifying transport mechanisms and predicting macroscopic properties. We use two different stochastic time series models, parameterized…
Methane adsorption and its effect on fluid flow in shale matrix are investigated through multi-scale simulation scheme by using molecular dynamics (MD) and lattice Boltzmann (LB) methods. Equilibrium MD simulations are conducted to study…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
Guided motion of emulsions is studied via combined experimental and theoretical investigations. The focus of the work is on basic issues related to driving forces generated via a step-wise (abrupt) change in wetting properties of the…
We study analytically the dynamics and the micro-structural changes of a host medium caused by a driven tracer particle moving in a confined, quiescent molecular crowding environment. Imitating typical settings of active micro-rheology…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
We introduce and analyze a model for the transport of particles or energy in extended lattice systems. The dynamics of the model acts on a discrete phase space at discrete times but has nonetheless some of the characteristic properties of…
We study the filling process of a two-dimensional silo with inelastic particles by simulation of a granular media lattice gas (GMLG) model. We calculate the surface shape and flow profiles for a monodisperse system and we introduce a novel…
We investigate nanoflows through dilute disordered media by means of joint lattice Boltzmann (LB) and molecular dynamics (MD) simulations -- when the size of the obstacles is comparable to the size of the flowing particles -- for randomly…
We investigate the relation between thermodynamic and dynamic properties of an associating lattice gas (ALG) model. The ALG combines a two dimensional lattice gas with particles interacting through a soft core potential and orientational…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…
MD-GAN is a machine learning-based method that can evolve part of the system at any time step, accelerating the generation of molecular dynamics data. For the accurate prediction of MD-GAN, sufficient information on the dynamics of a part…
Molecular dynamics (MD) simulations provide detailed insight into atomic-scale mechanisms but are inherently restricted to small spatio-temporal scales. Coarse-grained molecular dynamics (CGMD) techniques allow simulations of much larger…
We study the effects of heterogeneity on interfacial pinning and hydrodynamic drag using molecular dynamics (MD) simulations of Janus nanospheres at a liquid/vapor interface. We construct the free energy landscape for this system, both in…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
In this work, we report a new method to simulate active Brownian particles (ABPs) in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum…
Molecular dynamics (MD) is a powerful technique for studying microscopic phenomena, but its computational cost has driven significant interest in the development of deep learning-based surrogate models. We introduce generative modeling of…
Dusty plasma medium turns out to be an ideal system for studying the strongly coupled behavior of matter. The large size and slow response make their dynamics suitable to be captured through simple diagnostic tools. Furthermore, as the…
Incorporating atomistic and molecular information into models of cellular behaviour is challenging because of a vast separation of spatial and temporal scales between processes happening at the atomic and cellular levels. Multiscale or…