Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation

Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics.

Path integral molecular dynamics and experimental NMR data are used to investigate resonance-assisted hydrogen bonds (RAHBs). When nuclear delocalisation is included in chemical shift calculations, the agreement with experiment is excellent, while static calculations show very poor performance. The results support the concept of RAHB, which has recently been questioned.

Supplementary Material: Classical-path integral adaptive resolution in molecular simulation

a study on rate making and required reserves determination in reinsurance market: a simulation

reinsurance is widely recognized as an important instrument in the capital management of an insurance company as well as its risk management tool. this thesis is intended to determine premium rates for different types of reinsurance policies. also, given the fact that the reinsurance coverage of every company depends upon its reserves, so different types of reserves and the method of their calc...

Molecular Dynamics Modeling and Simulation of Diamond Cutting of Cerium

The coupling between structural phase transformations and dislocations induces challenges in understanding the deformation behavior of metallic cerium at the nanoscale. In the present work, we elucidate the underlying mechanism of cerium under ultra-precision diamond cutting by means of molecular dynamics modeling and simulations. The molecular dynamics model of diamond cutting of cerium is est...

Molecular dynamics simulation of radiation damage cascades in diamond

J. T. Buchan, M. Robinson, H. J. Christie, D. L. Roach, D. K. Ross, and N. A. Marks Department of Physics and Astronomy, Curtin University, Perth, Western Australia 6845, Australia Nanochemistry Research Institute, Curtin University, Perth, Western Australia 6845, Australia Physics and Materials Research Centre, School of Computing, Science and Engineering, University of Salford, Salford, Great...