Monte Carlo molecular modeling

About: Monte Carlo molecular modeling is a research topic. Over the lifetime, 11307 publications have been published within this topic receiving 409122 citations.

Monte Carlo Modeling of Light Transport in Multi-layered Tissues in Standard C

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Monte Carlo Strategies

Abstract: Monte Carlo is one of the most powerful theoretical methods for evaluating the physical quantities related to the interaction of electrons with a solid target. A Monte Carlo simulation can be considered as an idealized experiment. The simulation does not investigate the fundamental principles of the interaction. It is necessary to have a good knowledge of them – in particular of the energy loss and angular deflection phenomena – to produce a good simulation. All the cross-sections and mean free paths have to be previously accurately calculated: they are then used in the Monte Carlo code in order to obtain the macroscopic characteristics of the interaction processes by simulating a large number of single particle trajectories and then averaging them. Due to the recent evolution in computer calculation capability, we are now able to obtain statistically significant results in very short calculation times.

Efficient simulation of multidimensional phonon transport using energy-based variance-reduced Monte Carlo formulations

Abstract: We present a Monte Carlo method for obtaining solutions of the Boltzmann equation to describe phonon transport in micro- and nanoscale devices. The proposed method can resolve arbitrarily small signals (e.g., temperature differences) at small constant cost and thus represents a considerable improvement compared to traditional Monte Carlo methods, whose cost increases quadratically with decreasing signal. This is achieved via a control-variate variance-reduction formulation in which the stochastic particle description solves only for the deviation from a nearby equilibrium, while the latter is described analytically. We also show that simulation of an energy-based Boltzmann equation results in an algorithm that lends itself naturally to exact energy conservation, thereby considerably improving the simulation fidelity. Simulations using the proposed method are used to investigate the effect of porosity on the effective thermal conductivity of silicon. We also present simulations of a recently developed thermal conductivity spectroscopy process. The latter simulations demonstrate how the computational gains introduced by the proposed method enable the simulation of otherwise intractable multiscale phenomena.

Pressure tensor of partial-charge and point-dipole lattices with bulk and surface geometries.

Abstract: We derive rapidly convergent expressions for the Coulomb component of the pressure tensor of single-charge, partial-charge molecular, and point-dipole lattices in the Ewald formulation for both bulk and surface geometries. In the case of the pressure tensor, a general procedure for generating the series expansions is described. Some of these expressions are simple enough to be suitable for incorporation in molecular-dynamics and Monte Carlo molecular simulation computer programs covering a range of specific polar condensed phases. The surface-geometry formulas are more complicated than the corresponding bulk expressions because of the reduced symmetry.