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Crystal formation and stability: Physical principles and molecular simulation
Author(s) -
Gavezzotti Angelo
Publication year - 2013
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201200706
Subject(s) - molecular dynamics , intermolecular force , chemistry , nucleation , crystal (programming language) , chemical physics , statistical physics , yukawa potential , monte carlo method , thermodynamics , crystal structure prediction , computational chemistry , physics , crystal structure , molecule , crystallography , quantum mechanics , mathematics , statistics , organic chemistry , computer science , programming language
The physical principles of chemical bonding are reviewed in the Feynman perspective. The Coulomb‐London‐Pauli model, which separates intermolecular interaction into Coulombic, dispersion and repulsion terms, is reviewed and its incorporation into empirical or semi‐empirical force fields is described in comparison with ab initio quantum chemical computation. Quantitative assessments of pair‐wise intermolecular coupling energies are presented, and orders of magnitude are established for several types of crystal construction. The wide energetic separation between dispersive and ionic aggregation is quantitatively evaluated. Molecular dynamics (MD) and Monte Carlo (MC) simulation techniques are succinctly described. Key problems in molecular‐level pictures of crystal nucleation and growth are outlined, and possible applications of evolutionary (MC or MD) simulation are introduced and discussed. More generally, the significance and value of molecular simulation is criticized. A final section deals with the related phenomenon of crystal polymorphism, with its underpinnings in the kinetics of nucleation versus thermodynamics of crystal stability.