Molecular dynamics , potential energy future applications

Future applications by the VPIMD method include vibrational fluctuations of molecular clusters such as hydrogen bonded clusters. Molecular clusters characterized by weak intermolecular interactions are expected to have large anharmonicity of the potential energy surfaces. As demonstrated in the present study, the VPIMD method properly handles the anharmonicity including the case of multiple minima. Another important point is on the description of the adiabatic potential energy surfaces of molecular clusters. An improvement can be achieved by combining the VPIMD method with electronic structure calculations as in the case of the finite temperature path integral molecular dynamics [30-32], These issues will be addressed in the near future. 

In this review we have shown how investigations initially of the rupture of a covalent bond have led to the study of mechanically activated reactions and the influence of mechanical force on reaction pathways and rates of reaction. The application of mechanical force to control chemistry in a precise way is still in its infancy and we anticipate more activity in this direction in the future. The use of first principles calculations in understanding the rupture process is essential as a detailed description of the electronic structure is required for the correct description of covalent bond rupture. Calculations which determine the potential energy surface for stretching a small molecule in its ground state have evolved to consider the perturbation of a the potential surface of a molecule exposed to a constant force. First principles molecular dynamics simulations have enabled the study of bond rupture and experimental parameters which affect rupture. This determined that factors such as the length of the molecule in which the bond finds itself and the rate at which the molecule is stretched affect the... 

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