Atomistic simulation Monte Carlo simulations

From this short discussion, it is clear that atomistically detailed molecular dynamics or Monte Carlo simulations can provide a wealth of information on systems on a local molecular atomistic level. They can, in particular, address problems where small changes in chemical composition have a drastic effect. Since chemical detail is avoided in mesoscopic models, these can often capture such effects only indirectly. 

Mapping Atomistically Detailed Models of Flexible Polymer Chains in Melts to Coarse-Grained Lattice Descriptions Monte Carlo Simulation of the Bond Fluctuation Model... 

Dodd, L. R. and Theodorou, D. N. Atomistic Monte Carlo Simulation and Continuum Mean Field Theory of the Structure and Equation of State Properties of Alkane and Polymer Melts. Vol 116,pp, 249-282,... 

Method for the Atomistic Monte Carlo Simulation of Polydisperse Polymer Melts. 

Phys., 117, 5465 (2002). Atomistic Monte Carlo Simulation of Strictly Monodisperse Long Polyethylene Melts through a Generalized Chain Bridging Algorithm. 

Directed Bridging Methods for Fast Atomistic Monte Carlo Simulations of Bulk Polymers. 

Atomistic Monte Carlo Simulation of cis-1,4 Polyisoprene Melts. I. Single Temperature End-Bridging Monte Carlo Simulations. 

Dodd, L.R., Boone, T.D., Theodorou, D.N. A concerted rotation algorithm for atomistic Monte Carlo simulation of polymer melts and glasses. Mol. Phys. 1993, 78, 961-96. 

The results from the 6-3IG basis set are close to what is observed experimentally. Calculations like these are valuable for molecular mechanics simulations because they provide high quality input data for polymer fragments. In addition, rotational isomeric state and atomistic Monte Carlo simulations of single isolated chains benefit greatly from accurate data derived from quantum mechanical calculations. 

L. R. Dodd, T. D. Boone, and D. N. Theodorou, Mol. Phys., 78, 961 (1993). A Concerted Rotation Algorithm for Atomistic Monte Carlo Simulation of Polymer Melts and Glasses. 

Those different aspects (pore size and pore geometry) have been considered in this paper in which we present a study of gas adsorption (Ar, 77 K) in silica pores of different size and shape by atomistic Monte Carlo simulations in the Grand Canonical ensemble (GCMC). 

A number of fundamental studies explore catalyst activity at an atomistic scale. DFT calculations can reveal how the rates of surface processes depend on the local electronic structure of surface atoms [233-238]. Monte Carlo simulations and mean-field approaches can incorporate this information in order to rationalize the effects of nanoparticle sizes and surface structure on the overall rates of current conversion [233, 239], Thereby the nontrivial dependence of reactivity on particle size could be explained. 

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