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Transport Properties of Liquid Pentaerythritol Tetranitrate (PETN) from Molecular Dynamics Simulations.
J Phys Chem B
November 2024
High Explosives Science and Technology, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
We have used molecular dynamics simulations to determine the transport properties of liquid pentaerythritol tetranitrate (PETN), an important energetic material. The density, ρ, self-diffusion coefficient, , thermal conductivity, κ, and shear viscosity, μ, have been computed over pressures and temperatures relevant to the subshock regime (up to 1000 K and a few GPa), where PETN is known to melt prior to initiation. We find that the thermal conductivity κ(, ) can be represented by a simple analytical function that fits the data points with very good accuracy, even beyond the subshock regime, up to 2000 K and 20 GPa.
View Article and Find Full Text PDFCoupled dynamics in binary mixtures of model colloidal Yukawa systems.
Soft Matter
November 2024
Institut für Chemie, Universität Rostock, 18051 Rostock, Germany.
The dynamical behavior of binary mixtures consisting of highly charged colloidal particles is studied by means of Brownian dynamics simulations. We investigate differently sized, but identically charged particles with nearly identical interactions between all species in highly dilute suspensions. Different short-time self-diffusion coefficients induce, mediated by electrostatic interactions, a coupling of both self and collective dynamics of differently sized particles: the long-time self-diffusion coefficients of a larger species are increased by the presence of a more mobile, smaller species and .
View Article and Find Full Text PDFSelf-diffusion of liquid deuterium hydride and liquid tritium.
J Chem Phys
October 2024
Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-6100, USA.
We present a quasi-elastic neutron scattering study of liquid deuterium hydride carried out using the Disk Chopper Spectrometer at the National Institute of Standards and Technology. Under saturated vapor pressure, the self-diffusion constant of deuterium hydride obeys an Arrhenius law D=D0exp-EA/kBT, where the prefactor D0 is given by D0=9.5±1.
View Article and Find Full Text PDFModels to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients.
J Chem Phys
August 2024
Department of Mechanical Engineering, Imperial College London, Exhibition Road, South Kensington, London SW7 2AZ, United Kingdom.
A comparison is made between three simple approximate formulas for the configurational adiabat (i.e., constant excess entropy, sex) lines in a Lennard-Jones (LJ) fluid, one of which is an analytic formula based on a harmonic approximation, which was derived by Heyes et al.
View Article and Find Full Text PDFEmergence of Debye Scaling in the Density of States of Liquids under Nanoconfinement.
ACS Nano
September 2024
School of Physics and Astronomy, Shanghai Jiao Tong University, Shanghai 200240, China.
Article Synopsis
- In nanoscience, liquids exhibit solid-like behaviors at very small scales, such as collective shear waves and elasticity, challenging traditional views where such behaviors are rare.
- Through experiments on liquid water and glycerol confined in graphene oxide membranes, researchers observed a shift from liquid-like to solid-like properties as confinement increases, specifically in low-frequency dynamics.
- These findings, supported by molecular dynamics simulations, suggest that tighter confinement slows down liquid relaxation processes, highlighting the potential implications for advancing technologies at the nanoscale.
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