The symmetric representation of the rigid body equations and their discretization

This paper analyses continuous and discrete versions of the generalized rigid body equations and the role of these equations in numerical analysis, optimal control and integrable Hamiltonian systems. In particular, we present a symmetric representation of the rigid body equations on the Cartesian product SO(n)×SO(n) and study its associated symplectic structure. We describe the relationship of these ideas with the Moser-Veselov theory of discrete integrable systems and with the theory of variational symplectic integrators. Preliminary work on the ideas discussed in this paper may be found in Bloch et al (Bloch A M, Crouch P, Marsden J E and Ratiu T S 1998 Proc. IEEE Conf. on Decision and Control 37 2249-54).Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/49076/2/no2416.pd

Elastic constant calculations for molecular organic crystals

Elastic constants of a set of molecular organic crystals have been calculated within the crystal modeling program DMAREL, which was developed to allow the use of highly accurate, anisotropic atom-atom potentials. A set of six molecular crystals (durene, m-dinitrobenzene, the β form of resorcinol, pentaerythritol, urea, and hexamethylenetetramine) has been chosen to sample a range of intermolecular interactions and crystal symmetries. The sensitivity of such calculations to variations in empirical repulsion-dispersion parameters and the electrostatic model is determined and discussed relative to the other errors in the theoretical model and typical experimental uncertainties. We find that model potentials whose functional form has been simplified often reproduce crystal structures and lattice energies adequately but perform poorly when used to calculate elastic constants. This is because more theoretically justified potentials are required to satisfactorily model the curvature at the equilibrium geometries. The rigid-molecule approximation can result in exaggerated elastic constants, and the neglect of thermal effects also leads to significant overestimation of the stiffness constant