Sub-to-supercritical properties and inhomogeneity of JP-10 using molecular dynamics simulation

Thermodynamics, Dynamics, and Rheology of Fuel Surrogates: Application of Time-Temperature Superposition Principle in Molecular Dynamics Simulations

(2020) Alessandro Perego et al.   ENERGY & FUELS

Vapor-liquid equilibrium simulations of hydrocarbons using molecular dynamics with long-range Lennard-Jones interactions

(2019) Brian H. Morrow et al.   ENERGY & FUELS

Transport property prediction and inhomogeneity analysis of supercritical n-Dodecane by molecular dynamics simulation

(2019) Cheng Chen et al.   FUEL

Initiation mechanisms of enhanced pyrolysis and oxidation of JP-10 (exo-tetrahydrodicyclopentadiene) on functionalized graphene sheets: Insights from ReaxFF molecular dynamics simulations

(2019) Muye Feng et al.   FUEL

Thermal cracking of jet propellant-10 with the addition of a core-shell macroinitiator

(2019) Dengfeng Ye et al.   FUEL

Systematic examination of the links between composition and physical properties in surrogate fuel mixtures using molecular dynamics

(2019) Sabina Maskey et al.   FUEL

Perspectives on molecular modeling of supercritical fluids: From equations of state to molecular simulations. Recent advances, remaining challenges and opportunities

(2018) Lourdes F. Vega   JOURNAL OF SUPERCRITICAL FLUIDS

Current theoretical opinions and perspectives on the fundamental description of supercritical fluids

(2018) Tae Jun Yoon et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Experimental Measurement of JP-10 Density at 267 to 873 K under Pressures up to 6.00 MPa

(2018) Zhizhen Qin et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Experimental Measurement of JP-10 Viscosity at 242.7–753.3 K under Pressures up to 6.00 MPa

(2017) Siyuan Gong et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Molecular dynamics simulation on the local density distribution and solvation structure of supercritical CO 2 around naphthalene

(2017) Tae Jun Yoon et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Monte Carlo simulations on the local density inhomogeneities of sub- and supercritical carbon dioxide: Statistical analysis based on the Voronoi tessellation

(2017) Tae Jun Yoon et al.   JOURNAL OF SUPERCRITICAL FLUIDS

Neutron Scattering of Aromatic and Aliphatic Liquids

(2016) Marta Falkowska et al.   CHEMPHYSCHEM

Elucidating the Properties of Surrogate Fuel Mixtures Using Molecular Dynamics

(2016) Barbara L. Mooney et al.   ENERGY & FUELS

An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation

(2016) Richard A. Messerly et al.   FLUID PHASE EQUILIBRIA

JP-10 combustion studied with shock tube experiments and modeled with automatic reaction mechanism generation

(2015) Connie W. Gao et al.   COMBUSTION AND FLAME

Force field comparison and thermodynamic property calculation of supercritical CO2 and CH4 using molecular dynamics simulations

(2014) Cassiano G. Aimoli et al.   FLUID PHASE EQUILIBRIA

Transport properties of carbon dioxide and methane from molecular dynamics simulations

(2014) C. G. Aimoli et al.   JOURNAL OF CHEMICAL PHYSICS

Molecular dynamics simulations of diffusion and clustering along critical isotherms of medium-chain n-alkanes

(2013) J. W. Mutoru et al.   JOURNAL OF CHEMICAL PHYSICS

The origin of viscosity as seen through atomic level stress correlation function

(2013) V. A. Levashov et al.   JOURNAL OF CHEMICAL PHYSICS

“Liquid-Gas” Transition in the Supercritical Region: Fundamental Changes in the Particle Dynamics

(2013) V. V. Brazhkin et al.   PHYSICAL REVIEW LETTERS

MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures

(2012) Huajie Feng et al.   JOURNAL OF MOLECULAR MODELING

Two liquid states of matter: A dynamic line on a phase diagram

(2012) V. V. Brazhkin et al.   PHYSICAL REVIEW E

Measurements of Density and Speed of Sound of JP-10 and a Comparison to Rocket Propellants and Jet Fuels

(2011) Stephanie L. Outcalt et al.   ENERGY & FUELS

Widom Line for the Liquid–Gas Transition in Lennard-Jones System

(2011) V. V. Brazhkin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Density, Viscosity, and Vapor Pressure for Binary Mixtures of Tricyclo [5.2.1.02.6] Decane and Diethyl Carbonate

(2009) Yan Xing et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

PACKMOL: A package for building initial configurations for molecular dynamics simulations

(2009) L. Martínez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Local structure in sub- and supercritical CO2: A Voronoi polyhedra analysis study

(2009) A. Idrissi et al.   JOURNAL OF MOLECULAR LIQUIDS

Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel

(2009) Kimberly Chenoweth et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Effect of Intermolecular Interactions on Local Density Inhomogeneities and Related Dynamics in Pure Supercritical Fluids. A Comparative Molecular Dynamics Simulation Study

(2009) Ioannis Skarmoutsos et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Visualization and analysis of atomistic simulation data with OVITO–the Open Visualization Tool

(2009) Alexander Stukowski   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Densities and Viscosities of Binary Mixtures of JP-10 withn-Octane orn-Decane at Several Temperatures

(2008) Fengjun Yang et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA