We study the connection between atomistic and continuum models for the elastic deformation of crystalline solids at zero temperature. We prove, under certain sharp stability conditions, that the correct nonlinear elasticity model is given by the classical Cauchy–Born rule in the sense that elastically deformed states of the atomistic model are closely approximated by solutions of the continuum ...

We explore recent efforts to model the dynamics of sorbed molecules in zeolites with either atomistic methods or lattice models. We discuss the assumptions underlying modern atomistic and lattice approaches, and detail the techniques and applications of modeling both rapid dynamics and activated diffusion. We summarize the major findings discovered over the last several years, and enumerate fut...

A continuum model of nanocrystalline copper was developed based on results from independent atomistic calculations on 11 bicrystals containing high angle grain boundaries. The relationship between grain boundary structure and its mechanical response was investigated. Based on the atomistic calculations; a constitutive law for grain boundary interfaces was implemented within a finite element cal...

This article tries to explain the exceptional levels of knowledge creation in certain industrial clusters, levels that are seemingly higher than what is implied by the usual models of atomistic agents who do not internalize externalities. For this purpose, we introduce reference-dependent utility into an OLG model of an industrial cluster where agents allocate resources between consumption and ...

We propose the first, to our knowledge, coarse-grained modeling strategy for peptides where the effect of changes of the pH can be efficiently described. The idea is based on modeling the effects of the pH value on the main driving interactions. We use reference data from atomistic simulations and experimental databases and transfer its main physical features to the coarse-grained resolution ac...

in this paper, we use molecular dynamics and finite element simulations to determine the mechanical properties of single-crystal metal of silver (ag) with nano-holes. the lattice transition method from 3-dimensions into 2-dimentions in molecular dynamics simulation as well as plane stress model in finite element method, is used to lessen the simulation time consuming. elasticity module reductio...

Coarse graining of protein interactions provides a means of simulating large biological systems. Here, a coarse-graining method, REACH, is introduced, in which the force constants of a residue-scale elastic network model are calculated from the variance-covariance matrix obtained from atomistic molecular dynamics (MD) simulation. In test calculations the C α-atoms variance-covariance matrices a...

We present an atomistic potential for BiFeO(3) based on the principles of bond-valence (BV) and bond-valence vector (BVV) conservation. The validity of this model potential is tested for both canonical ensemble (NVT) and isobaric-isothermal ensemble (NPT) molecular dynamics (MD) simulations. The model reproduces the ferroelectric-to-paraelectric phase transition in both NVT and NPT MD simulati...

For closed-loop control of thin film deposition, one would like to directly control film properties such as roughness, stress, or composition, rather than process parameters like temperatures and flow rates. This requires a model of the dynamic response of film properties to changes in process conditions. Direct atomistic simulation is far too slow to be used in this capacity, but a promising a...

Abstract. The dynamics of dendritic growth of a crystal in an undercooled melt is determined by macroscopic diffusion-convection of heat and by capillary forces acting on the nanometer scale of the solid-liquid interface width. Its modelling is useful for instance in processing techniques based on casting. The phase-field method is widely used to study evolution of such microstructural phase tr...