Transition-state modeling in acyclic stereoselection. A molecular mechanics model for the kinetic formation of lithium enolates

1985 ◽  
Vol 107 (8) ◽  
pp. 2264-2273 ◽  
Author(s):  
David W. Moreland ◽  
William G. Dauben
Keyword(s):  
Transition State ◽  
Molecular Mechanics ◽  
Mechanics Model ◽  
Lithium Enolates ◽  
Molecular Mechanics Model

An Efficient Multigrid Method for Molecular Mechanics Modeling in Atomic Solids

2011 ◽  
Vol 10 (1) ◽  
pp. 70-89 ◽  
Author(s):  
Jingrun Chen ◽  
Pingbing Ming
Keyword(s):  
Molecular Mechanics ◽  
Multigrid Method ◽  
Tensile Deformation ◽  
Initial Guess ◽  
Iterative Solvers ◽  
Linear Scaling ◽  
One Dimensional ◽  
Mechanics Model ◽  
Molecular Mechanics Model ◽  
Deformed State

AbstractWe propose a multigrid method to solve the molecular mechanics model (molecular dynamics at zero temperature). The Cauchy-Born elasticity model is employed as the coarse grid operator and the elastically deformed state as the initial guess of the molecular mechanics model. The efficiency of the algorithm is demonstrated by three examples with homogeneous deformation, namely, one dimensional chain under tensile deformation and aluminum under tension and shear deformations. The method exhibits linear-scaling computational complexity, and is insensitive to parameters arising from iterative solvers. In addition, we study two examples with inhomogeneous deformation: vacancy and nanoindentation of aluminum. The results are still satisfactory while the linear-scaling property is lost for the latter example.

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