Search Results - "Rowley, Richard L."

MP2 Study on Water Adsorption on Cluster Models of Cu(111) by Ruuska, Henna, Pakkanen, Tapani A, Rowley, Richard L

“…Interaction energies of a water molecule with a model Cu(111) surface were investigated using the cluster model approach and high-level ab initio methods…”
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New Vapor-Pressure Prediction with Improved Thermodynamic Consistency using the Riedel Equation by Hogge, Joseph W, Giles, Neil F, Rowley, Richard L, Knotts, Thomas A, Wilding, W. Vincent

“…Vapor pressure, heat of vaporization, liquid heat capacity, and ideal-gas heat capacity for pure compounds between the triple point and critical point are…”
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Improved Estimates of the Critical Point Constants for Large n‑Alkanes Using Gibbs Ensemble Monte Carlo Simulations by Messerly, Richard A, Rowley, Richard L, Wilding, W. Vincent

“…In this work, we present improved estimates of the critical temperature (T c), critical density (ρc), critical pressure (P c), and critical compressibility…”
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Quantum Chemical Interaction Energy Surfaces of Ethylene and Propene Dimers by Jalkanen, Jukka-Pekka, Pulkkinen, Sallaraisa, Pakkanen, Tapani A, Rowley, Richard L

“…Ab initio studies of nonbonding interactions for ethylene and propene dimers were conducted at the MP2/6-311+G(2df,2pd) level. The dimers were attractive in…”
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An improved approach for predicting the critical constants of large molecules with Gibbs Ensemble Monte Carlo simulation by Messerly, Richard A., Knotts, Thomas A., Rowley, Richard L., Wilding, W. Vincent

“…In this work we focus on predicting the critical temperature (Tc), critical density (ρc), and critical pressure (Pc) from Gibbs Ensemble Monte Carlo (GEMC)…”
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The Riedel vapor pressure correlation and multi-property optimization by Hogge, Joseph W., Giles, Neil F., Knotts, Thomas A., Rowley, Richard L., Wilding, W. Vincent

“…The Riedel vapor pressure correlation is a useful model that has been employed for decades. The shape of the temperature dependent correlation is a strong…”
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Experimental Determination and Re-examination of the Effect of Initial Temperature on the Lower Flammability Limit of Pure Liquids by Rowley, Jeffrey R, Rowley, Richard L, Wilding, W. Vincent

“…The lower flammability limits of 18 C x H y O z N w liquids were measured as a function of initial temperature in an ASHRAE 12 L style apparatus. Results…”
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Predicting Temperature-Dependent Aqueous Henry’s Law Constants Using Group Contribution Methods by Brockbank, Sarah A, Giles, Neil F, Rowley, Richard L, Wilding, Wade Vincent

“…A first-order temperature-dependent group contribution method was developed to predict Henry’s law constants of hydrocarbons, alcohols, ketones, and formates…”
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The use of two-phase molecular dynamics simulations to determine the phase behavior and critical point of propane molecular models by Patel, Sonal, Wilding, W Vincent, Rowley, Richard L

“…Molecular dynamics simulations were performed to determine two-phase configurations of model propane molecules below the critical point and in the…”
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Transient molecular dynamics simulations of liquid viscosity for nonpolar and polar fluids by Thomas, Jason C, Rowley, Richard L

“…A transient molecular dynamics (TMD) method for obtaining fluid viscosity is extended to multisite, force-field models of both nonpolar and polar liquids. The…”
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Infinite dilution activity coefficients and Henry's law constants of compounds in water using the inert gas stripping method by Brockbank, Sarah A., Russon, Jenna L., Giles, Neil F., Rowley, Richard L., Wilding, W. Vincent

“…Henry's law constants and infinite dilution activity coefficients were measured for toluene, 1-butanol, anisole, 1,2-difluorobenzene, 4-bromotoluene,…”
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Ternary Liquid–Liquid Equilibrium of Biodiesel Compounds for Systems Consisting of a Methyl Ester + Glycerin + Water by Bell, Joseph C, Messerly, Richard A, Gee, Ryan, Harrison, Aaron, Rowley, Richard L, Wilding, W. Vincent

“…Ternary LLE data have been experimentally measured for several systems consisting of biodiesel compounds. Systems measured include mixtures with the methyl…”
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A Local-Composition Model for the Prediction of Mixture Dielectric Constants by Liu, Jiangping, Wilding, W. Vincent, Rowley, Richard L

“…A local composition model is developed for mixture dielectric constants based on the nonrandom two-liquid (NRTL) model commonly used for correlating activity…”
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A Quantitative Structure Property Relation Correlation of the Dielectric Constant for Organic Chemicals by Liu, Jiang-Ping, Wilding, W. Vincent, Giles, Neil F, Rowley, Richard L

“…The dielectric constant (ε) or relative static permittivity of a material represents the capacitance of the material relative to a vacuum and is important in…”
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Activity coefficient prediction by osmotic molecular dynamics by Crozier, Paul S, Rowley, Richard L

“…The osmotic molecular dynamics method (OMD) is used to calculate activity coefficients for vapour–liquid equilibria (VLE) and liquid–liquid equilibria (LLE)…”
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Prediction of pure-component flash points for organic compounds by Rowley, Jeffrey R., Rowley, Richard L., Wilding, W. Vincent

“…Published flash point prediction methods are evaluated for accuracy against experimental data from the DIPPR ® 801 database. The most accurate methods require…”
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Critically Evaluated Database of Environmental Properties: The Importance of Thermodynamic Relationships, Chemical Family Trends, and Prediction Methods by Brockbank, Sarah A., Russon, Jenna L., Giles, Neil F., Rowley, Richard L., Wilding, W. Vincent

“…A database containing Henry’s law constants, infinite dilution activity coefficients, and solubility data of industrially important chemicals has been compiled…”
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Model Channel Ion Currents in NaCl-Extended Simple Point Charge Water Solution with Applied-Field Molecular Dynamics by Crozier, Paul S., Henderson, Douglas, Rowley, Richard L., Busath, David D.

“…Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125-Å internal diameter, rigid, atomistic channel…”
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Use of the DIPPR Database for Development of QSPR Correlations:  Surface Tension by Knotts, Thomas A., Wilding, W. Vincent, Oscarson, John L., Rowley, Richard L.

“…Combination of commercial QSPR (quantitative structure−property relationship) software with an evaluated database creates a powerful tool for development of…”
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A Note on the Relationship between Organic Solid Density and Liquid Density at the Triple Point by Goodman, Benjamin T, Wilding, W. Vincent, Oscarson, John L, Rowley, Richard L

“…A simple relationship between the solid density of organic compounds and the liquid density at the triple point is presented as an extension of a previous…”
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