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The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
A large-scale molecular dynamics simulation is performed on a glass-forming Lennard-Jones mixture to determine the nature of dynamical heterogeneities which arise in this model fragile liquid. We observe that the most mobile particles…
Complex systems often have features that can be modeled by advanced mathematical tools [1]. Of special interests are the features of complex systems that have a network structure as such systems are important for modeling technological and…
Defects in liquid crystals are of great practical importance and theoretical interest. Despite tremendous efforts, predicting the location and transition of defects under various topological constraint and external field remains to be a…
Comparative molecular dynamics simulations of a hexamer cluster of the protic ionic liquid ethylammonium nitrate are performed using density functional theory (DFT) and density functional-based tight binding (DFTB) methods. The focus is on…
We suggest a scheme to manipulate paraxial diffraction by utilizing the dependency of a four-wave mixing process on the relative angle between the light fields. A microscopic model for four-wave mixing in a Lambda-type level structure is…
High resolution low angle x-ray data are reported for the gel phase of DPPC lipid bilayers, extending the previous q range of 1.0 {\AA}-1 to 1.3 {\AA}-1, and employing a new technique to obtain more accurate intensities and form factors…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
What lattice Lennard-Jones (LJ) solid favors, the lattice identification of simulated system and the microstructures of liquid and non-crystalline solid are three important questions in condensed physics and material science and are…
Humans can easily describe, imagine, and, crucially, predict a wide variety of behaviors of liquids--splashing, squirting, gushing, sloshing, soaking, dripping, draining, trickling, pooling, and pouring--despite tremendous variability in…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
This paper develops and benchmarks an immersed peridynamics method to simulate the deformation, damage, and failure of hyperelastic materials within a fluid-structure interaction framework. The immersed peridynamics method describes an…
Structural transitions in melts as well as their dynamics are considered. It is supposed that liquid represents the solution of relatively stable solid-like locally favored structures (LFS) in the surrounding of disordered normal-liquid…
The liquid crystalline model biomembrane system consisting of a stack of interacting membranes is studied by the newly developed Fourier Monte Carlo simulation technique. In comparison to perturbation theory, substantial quantitative…
The paper presents the results of three-dimensional (3D) modelling of the structure and the emission of accretion columns formed above the surface of accreting strongly magnetized neutron stars under the circumstances when a pressure of the…
The effective pair potentials of liquid 3d transition metals have been derived from the experimental diffraction data by means of the inverse self-consistent method. The obtained potentials provide highly accurate coincidence of the…
The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…
We consider the Dirichlet-Neumann iteration for partitioned simulation of thermal fluid-structure interaction, also called conjugate heat transfer. We analyze its convergence rate for two coupled fully discretized 1D linear heat equations…