title: Molecular based equation of state for shocked liquid nitromethane.
abstract: An approach is proposed to obtain the equation of state of unreactive shocked liquid nitromethane. Unlike previous major works, this equation of state is not based on extended integration schemes [P.C. Lysne, D.R. Hardesty, Fundamental equation of state of liquid nitromethane to 100 kbar, J. Chem. Phys. 59 (1973) 6512]. It does not follow the way proposed by Winey et al. [J.M. Winey, G.E. Duvall, M.D. Knudson, Y.M. Gupta, Equation of state and temperature measurements for shocked nitromethane, J. Chem. Phys. 113 (2000) 7492] where the specific heat C(v), the isothermal bulk modulus B(T) and the coefficient of thermal pressure (deltaP/deltaT)(v) are modeled as functions of temperature and volume using experimental data. In this work, we compute the complete equation of state by microscopic calculations. Indeed, by means of Monte Carlo molecular simulations, we have proposed a new force field for nitromethane that lead to a good description of shock properties [N. Desbiens, E. Bourasseau, J.-B. Maillet, Potential optimization for the calculation of shocked liquid nitromethane properties, Mol. Sim. 33 (2007) 1061; A. Hervouët, N. Desbiens, E. Bourasseau, J.-B. Maillet, Microscopic approaches to liquid nitromethane detonation properties, J. Phys. Chem. B 112 (2008) 5070]. Particularly, it has been shown that shock temperatures and second shock temperatures are accurately reproduced which is significative of the quality of the potential. Here, thermodynamic derivative properties are computed: specific heats, Grüneisen parameter, sound velocity among others, along the Hugoniot curve. This work constitutes to our knowledge the first determination of the equation of state of an unreactive shocked explosive by molecular simulations.
authors.affiliation: Département de Physique Théorique et Appliquée, Commissariat à l'Energie Atomique, Centre DAM - Ile de France, Bruyères-le-Châtel, 91297 Arpajon, France. nicolas.desbiens@cea.fr
authors.forename: Nicolas
authors.initials: N
authors.lastname: Desbiens
authors.forename: Emeric
authors.initials: E
authors.lastname: Bourasseau
authors.forename: Jean-Bernard
authors.initials: JB
authors.lastname: Maillet
authors.forename: Laurent
authors.initials: L
authors.lastname: Soulard
mesh_terms: D003198:Computer Simulation; D053834:Explosive Agents / Q000737:chemistry*; D008422:Materials Testing / Q000379:methods; D008697:Methane / Q000031:analogs & derivatives* / Q000737:chemistry; D009010:Monte Carlo Method; D009595:Nitroparaffins / Q000737:chemistry*; D013329:Structure-Activity Relationship; D013696:Temperature; D013816:Thermodynamics
chemical_list: D053834:Explosive Agents; D009595:Nitroparaffins; D008697:Methane; C008640:nitromethane