相关论文: Four-component united-atom model of bitumen
Hydrogen and deuterium chemisorption on a single layer of graphene has been studied by path-integral molecular dynamics simulations. Finite-temperature properties of these point defects were analyzed in the range from 200 to 1500 K, by…
Developing a deep understanding of macroscopic mechanical properties of amorphous systems which lack structural periodicity, has posed a key challenge, not only at the level of theory but also in molecular simulations. Despite significant…
All-atom molecular dynamics simulations of an elastohydrodynamic lubrication oil film are performed to study the effect of pressure. Fluid molecules of n-hexane are confined between two solid plates under a constant normal force of 0.1--8.0…
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…
Detailed calculations of the transport coefficients of a recently introduced particle-based model for fluid dynamics with a non-ideal equation of state are presented. Excluded volume interactions are modeled by means of biased stochastic…
Numerical modelling of coherent spin relaxation in nanomagnets, formed by magnetic molecules of high spins, is accomplished. Such a coherent spin dynamics can be realized in the presence of a resonant electric circuit coupled to the magnet.…
We have implemented vibronic dynamics for simulations of the third order coherent response of electronic dimers. In the present communication we provide the full and detailed description of the dynamical model, recently used for simulations…
We introduce a framework for model reduction of chain models for dissipative particle dynamics (DPD) simulations, where the characteristic size of the chain, pressure, density, and temperature are preserved. The proposed methodology reduces…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
A proof-of-concept framework for identifying molecules of unknown elemental composition and structure using experimental rotational data and probabilistic deep learning is presented. Using a minimal set of input data determined…
In this paper, we present a unified framework to simulate non-Newtonian behaviors. We combine viscous and elasto-plastic stress into a unified particle solver to achieve various non-Newtonian behaviors ranging from fluid-like to solid-like.…
Although the notion of mechanical noise is expected to play a key role in the non-linear rheology of athermally sheared amorphous systems, its characterization has so far remained elusive. Here, we show using molecular dynamic simulations…
A dynamical lattice model is used to study the viscosity and the velocity-velocity autocorrelation function in a microemulsion phase. We find evidence of anomalous viscosities in these phases (relative to water-rich and/or oil-rich phases),…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high…
The circumgalactic medium (CGM) is responsive to kinetic disruptions generated by nearby astrophysical events. In this work, we study the saturation and dissipation of turbulent hydrodynamics within the CGM through an extensive array of 252…
The article considers the simulation of the formation of a multilayer nanocomposite, the combination of elements of which gives rise to the effect of a spin valve. The relevance and importance of the effects in the field of spintronics and…
Long, elastic filaments cross-linked and deformed by active molecular motors occur in various natural settings. The overall macroscopic mechanical response of such a composite network depends on the coupling between the active and the…
The rheology of cohesive granular materials, under a constant pressure condition, is studied using molecular dynamics simulations. Depending on the shear rate, pressure, and interparticle cohesiveness, the system exhibits four distinctive…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…