Probing the high-pressure viscosity of hydrocarbon mixtures using molecular dynamics simulations

Experimental and simulation study of the high-pressure behavior of squalane and poly-α-olefins

(2020) Iain J. Prentice et al.   JOURNAL OF CHEMICAL PHYSICS

Measurement of EHD Friction at Very High Contact Pressures

(2020) Jie Zhang et al.   TRIBOLOGY LETTERS

Binary Mixtures of Aromatic Compounds (n-Propylbenzene, 1,3,5-Trimethylbenzene, and 1,2,4-Trimethylbenzene) with 2,2,4,6,6-Pentamethylheptane: Densities, Viscosities, Speeds of Sound, Bulk Moduli, Surface Tensions, and Flash Points at 0.1 MPa

(2020) Dianne Luning Prak et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Transport coefficients of model lubricants up to 400 MPa from molecular dynamics

(2020) N. Kondratyuk et al.   JOURNAL OF CHEMICAL PHYSICS

Enhancing NEMD with automatic shear rate sampling to model viscosity and correction of systematic errors in modeling density: Application to linear and light branched alkanes

(2020) Pavao Santak et al.   JOURNAL OF CHEMICAL PHYSICS

Autonomous molecular design by Monte-Carlo tree search and rapid evaluations using molecular dynamics simulations

(2020) Seiji Kajita et al.   Communications Physics

Angara interconnect makes GPU-based Desmos supercomputer an efficient tool for molecular dynamics calculations

(2019) Vladimir Stegailov et al.   INTERNATIONAL JOURNAL OF HIGH PERFORMANCE COMPUTING APPLICATIONS

The pressure dependence of viscosity for 2,2,4 trimethylhexane to 1 GPa along the 20 °C isotherm

(2019) Scott Bair   FLUID PHASE EQUILIBRIA

Determination of pressure-viscosity relation of 2,2,4-trimethylhexane by all-atom molecular dynamics simulations

(2019) Marco A. Galvani Cunha et al.   FLUID PHASE EQUILIBRIA

Pressure-viscosity relation of 2,2,4-trimethylhexane predicted using all-atom TEAM force field

(2019) Zheng Gong et al.   FLUID PHASE EQUILIBRIA

Calculation of viscosities of branched alkanes from 0.1 to 1000 MPa by molecular dynamics methods using COMPASS force field

(2019) Nikolay D. Kondratyuk et al.   FLUID PHASE EQUILIBRIA

Effect of Composition, Temperature, and Pressure on the Viscosities and Densities of Three Diesel Fuels

(2019) Aaron J. Rowane et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Identification and Quantitation of Linear Alkanes in Lubricant Base Oils by Using GC×GC/EI TOF Mass Spectrometry

(2019) Jeremy Manheim et al.   JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY

Prediction of viscosity-density dependence of liquid methane+n-butane+n-pentane mixtures using the molecular dynamics method and empirical correlations

(2019) Vasily Pisarev et al.   FLUID PHASE EQUILIBRIA

Impact of Molecular Structure on Properties of n-Hexadecane and Alkylbenzene Binary Mixtures

(2018) Brian H. Morrow et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

(2018) J. P. Ewen et al.   Friction

Nature of intrinsic uncertainties in equilibrium molecular dynamics estimation of shear viscosity for simple and complex fluids

(2018) Kang-Sahn Kim et al.   JOURNAL OF CHEMICAL PHYSICS

The Viscosity of PAO Mixtures at High Pressure and Stress

(2018) Scott Bair et al.   JOURNAL OF TRIBOLOGY-TRANSACTIONS OF THE ASME

Probing large viscosities in glass-formers with nonequilibrium simulations

(2017) Vikram Jadhao et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

New EHL Modeling Data for the Reference Liquids Squalane and Squalane Plus Polyisoprene

(2017) Scott S. Bair et al.   TRIBOLOGY TRANSACTIONS

Elucidating the Properties of Surrogate Fuel Mixtures Using Molecular Dynamics

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

Mutual diffusion of binary liquid mixtures containing methanol, ethanol, acetone, benzene, cyclohexane, toluene, and carbon tetrachloride

(2016) Gabriela Guevara-Carrion et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure–viscosity response in the inlet zone for quantitative elastohydrodynamics

(2016) Scott Bair   TRIBOLOGY INTERNATIONAL

Classical EHL Versus Quantitative EHL: A Perspective Part II—Super-Arrhenius Piezoviscosity, an Essential Component of Elastohydrodynamic Friction Missing from Classical EHL

(2016) Scott Bair et al.   TRIBOLOGY LETTERS

A Comparison of Classical Force-Fields for Molecular Dynamics Simulations of Lubricants

(2016) James Ewen et al.   Materials

AIREBO-M: A reactive model for hydrocarbons at extreme pressures

(2015) Thomas C. O’Connor et al.   JOURNAL OF CHEMICAL PHYSICS

Reliable Viscosity Calculation from Equilibrium Molecular Dynamics Simulations: A Time Decomposition Method

(2015) Yong Zhang et al.   Journal of Chemical Theory and Computation

Viscosity of heavy n -alkanes and diffusion of gases therein based on molecular dynamics simulations and empirical correlations

(2015) Zoi Α. Makrodimitri et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Composition Analysis and Viscosity Prediction of Complex Fuel Mixtures Using a Molecular-Based Approach

(2012) Michelle Aquing et al.   ENERGY & FUELS

Methodology for Formulating Diesel Surrogate Fuels with Accurate Compositional, Ignition-Quality, and Volatility Characteristics

(2012) Charles J. Mueller et al.   ENERGY & FUELS

Implementing molecular dynamics on hybrid high performance computers – Particle–particle particle-mesh

(2011) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Implementing molecular dynamics on hybrid high performance computers – short range forces

(2010) W. Michael Brown et al.   COMPUTER PHYSICS COMMUNICATIONS

Industrial Requirements for Thermodynamics and Transport Properties

(2010) Eric Hendriks et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Viscosity and Density of Five Hydrocarbon Liquids at Pressures up to 200 MPa and Temperatures up to 473 K†

(2008) Derek R. Caudwell et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA