相关论文: Theory for structure and bulk-modulus determinatio…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…

The purpose of continuum plasticity models is to efficiently predict the behavior of structures beyond their elastic limits. The purpose of multiscale materials science models, among them crystal plasticity models, is to understand the…

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications,…

Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…

Open cellular solids usually possess random microstructures that may contain a characteristic length scale, such as the cell size. This gives rise to size dependent mechanical properties where large systems behave differently from small…

This article contains data on structural characterization of the [C2Mim][NTf2] in bulk and in nano-confined environment obtained using MD simulations. These data supplement those presented in the paper Insights from Molecular Dynamics…

Paradigmatic model systems, which are used to study the mechanical response of matter, are random networks of point-atoms, random sphere packings, or simple crystal lattices, all of these models assume central-force interactions between…

Crystalline structure prediction is an essential prerequisite for designing materials with targeted properties. Yet, it is still an open challenge in materials design and drug discovery. Despite recent advances in computational materials…

A general equation of state for the hard-body reference system of real fluid has been developed from first principles, statistical mechanical arguments using metric differential geometry to describe the "available volume," V0, and its…

We have carried out molecular dynamics simulations of the crystallization of hard spheres modelling colloidal systems that are studied in conventional and space-based experiments. We use microscopic probes to investigate the effects of…

A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…

This document deals with a method for eigenvalue extraction for the analysis of structures with viscoelastic materials. A generalized Maxwell model is used to model linear viscoelasticity. Such kind of model necessitates a state-space…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

Polymer blends offer an exciting material for various potential applications due to their tunable properties by varying constituting components and their relative composition. Our simulation results unravel an intrinsic relationship between…

Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…

The microstructure of coagulated colloidal particles, for which the inter-particle potential is described by the DLVO theory, is strongly influenced by the particles' surface potential. Depending on its value, the resulting microstructures…

Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…

Ab initio molecular dynamics simulation is used to study the structure and electronic properties of the liquid Ga-Se system at the three compositions Ga$_2$Se, GaSe and Ga$_2$Se$_3$, and of the GaSe and Ga$_2$Se$_3$ crystals. The calculated…

Coulomb plasmas crystallize in a number of physical systems, such as dusty plasmas, neutron star crusts, and white dwarf cores. The crystal structure of the one component and binary plasma has received significant attention in the…

Using a geometric formalism of elasticity theory we develop a systematic theoretical method for controlling and manipulating the mechanical response of slender solids to external loads. We formally express global mechanical properties…