@inproceedings{f9a20626990f4437a93a89cc8af49a4d,
title = "Nonholonomic hamiltonian method for molecular dynamics simulations of reacting shocks",
abstract = "Conventional molecular dynamics simulations of reacting shocks employ a holonomic Hamiltonian formulation: the breaking and forming of covalent bonds is described by potential functions. In general the potential functions: (a) are algebraically complex, (b) must satisfy strict smoothness requirements, and (c) contain many fitted parameters. In recent research the authors have developed a new nonholonomic formulation of reacting molecular dynamics. In this formulation bond orders are determined by rate equations, and the bonding-debonding process need not be described by differentiable functions. This simplifies the representation of complex chemistry and reduces the number of fitted parameters.",
author = "Joseph Bass and Fahrenthold, \{Eric P.\}",
year = "2017",
month = jan,
day = "13",
doi = "10.1063/1.4971599",
language = "English",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics Inc.",
editor = "Ramon Ravelo and Thomas Sewell and Ricky Chau and Timothy Germann and Oleynik, \{Ivan I.\} and Suhithi Peiris",
booktitle = "Shock Compression of Condensed Matter - 2015",
note = "19th Biennial American Physical Society Conference on Shock Compression of Condensed Matter, SCCM 2015 ; Conference date: 14-06-2015 Through 19-06-2015",
}