Eduard G. Karpov

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Many arenas of research are rapidly advancing due to a combined effort between engineering and science. In some cases, fields of research that were stagnating under the exclusive domain of one discipline have been imbued with new discoveries through collaboration with practitioners from the second discipline. In computational mechanics, we are particularly(More)
We present a simple method for calculating a continuum temperature field directly from a molecular dynamics (MD) simulation. Using the idea of a projection matrix previously developed for use in the bridging scale, we derive a continuum temperature equation which only requires information that is readily available from MD simulations, namely the MD(More)
Inspired by the pioneering work of Professor T.J.R. Hughes on the variational multi-scale method, this document summarizes recent developments in multiple-scale modeling using a newly developed technique called the bridging scale. The bridging scale consists of a two-scale decomposition in which the coarse scale is simulated using continuum methods, while(More)
This paper presents a three-dimensional generalization of the bridging scale concurrent method, a finite temperature multiple scale method that couples molecular dynamics (MD) to finite elements (FE). The generalizations include the numerical calculation of the boundary condition acting upon the reduced MD region, as such boundary conditions are(More)
In this paper, a quasi-static formulation of the method of multi-scale boundary conditions (MSBCs) is derived and applied to atomistic simulations of carbon nano-structures, namely single graphene sheets and multi-layered graphite. This domain reduction method allows for the simulation of deformable boundaries in periodic atomic lattice structures, reduces(More)
We present a novel approach to numerical modelling of the crystalline solid as a heat bath. The approach allows bringing together a small and a large crystalline domain, and model accurately the resultant interface, using harmonic assumptions for the larger domain, which is excluded from the explicit model and viewed only as a hypothetic heat bath. Such an(More)
We present a method to numerically calculate a non-reflecting boundary condition which is applicable to atomistic, continuum and coupled multiscale atomistic/continuum simulations. The method is based on the assumption that the forces near the domain boundary can be well represented as a linear function of the displacements, and utilizes standard Laplace(More)
This paper presents a systematic approach to treating the interfaces between the localized (fine grain) and peripheral (coarse grain) domains in atomic scale simulations of crystalline solids. Based on Fourier analysis of regular lattices structures, this approach allows elimination of unnecessary atomic degrees of freedom over the coarse grain, without(More)
There have been many works analyzing thermionic currents and chemicurrents generated on various electrolyte-free metal/semiconductor nanostructures. More recently, the chemicurrent phenomenon was reported for mesoporous Pt/semiconductor systems adept at converting surface-released chemical energy into a stationary electrical signal at room-temperature(More)