Search Results - "Chapman, Walter G."

Vapor−Liquid Interface of the Lennard-Jones Truncated and Shifted Fluid: Comparison of Molecular Simulation, Density Gradient Theory, and Density Functional Theory by Stephan, Simon, Liu, Jinlu, Langenbach, Kai, Chapman, Walter G, Hasse, Hans

“…The vapor–liquid interface of the Lennard-Jones truncated and shifted (LJTS) fluid with a cutoff radius of 2.5σ is investigated for temperatures covering the…”
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Predicting solubility and swelling ratio of blowing agents in rubbery polymers using PC-SAFT Equation of State by Feng, Zhengzheng, Panuganti, Sai R., Chapman, Walter G.

“…•Blowing agent gas solubility and swelling ratio of polymer material are addressed.•The equilibrium phase behavior is studied using PC-SAFT.•The experimental…”
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Recent advances in classical density functional theory for associating and polyatomic molecules by Emborsky, Christopher P., Feng, Zhengzheng, Cox, Kenneth R., Chapman, Walter G.

“…► A thorough review of classical density functional theory and its history. ► Outline basic concepts emphasizing Wertheim's first-order perturbation theory. ►…”
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Application of low field NMR T2 measurements to clathrate hydrates by Gao, Shuqiang, Chapman, Walter G, House, Waylon

“…Low field (2 MHz) Nuclear Magnetic Resonance (NMR) proton spin-spin relaxation time (T(2)) distribution measurements were employed to investigate…”
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Microstructure and thermodynamics of inhomogeneous polymer blends and solutions by TRIPATHI, Sandeep, CHAPMAN, Walter G

“…A free energy density functional theory (DFT) for nonuniform polymeric mixtures is proposed based on first order thermodynamic perturbation theory. The…”
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Vapor–hydrate two-phase and vapor–liquid–hydrate three-phase equilibrium calculation of THF/CH4/N2 hydrates by Sun, Qiang, Guo, Xuqiang, Chapman, Walter G., Liu, Aixian, Yang, Lanying, Zhang, Jingwen

“…Tetrahydrofuran (THF) is a popular thermodynamic promotor for gas hydrates. Nonetheless, the phase equilibrium calculations of THF hydrates are limited given…”
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A Classical Density Functional Theory Study of the Neat n‑Alkane/Water Interface by Marshall, Bennett D, Cox, Kenneth R, Chapman, Walter G

“…In this work, classical density functional theory (DFT) is extended to model the n-alkane/water interface. The iSAFT density functional theory is applied to…”
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Competitive Sorption of CO2 with Gas Mixtures in Nanoporous Shale for Enhanced Gas Recovery from Density Functional Theory by Liu, Jinlu, Xi, Shun, Chapman, Walter G

“…CO2 competitive sorption with shale gas under various conditions from simple to complex pore characteristics is studied using a molecular density functional…”
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Effect of Bond Rigidity and Molecular Structure on the Self-Assembly of Amphiphilic Molecules Using Second-Order Classical Density Functional Theory by Marshall, Bennett D, Emborsky, Chris, Cox, Kenneth, Chapman, Walter G

“…Second-order classical density functional theory is applied to assess the effect of surfactant properties on the interfacial structure and interfacial tension…”
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Bulk and Interfacial Properties of Polymers from Interfacial SAFT Density Functional Theory by Dominik, Aleksandra, Tripathi, Sandeep, Chapman, Walter G

“…Bulk and interfacial properties of n-alkanes and polymers are modeled in the framework of the interfacial statistical associating fluid theory (iSAFT) density…”
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NMR/MRI Study of Clathrate Hydrate Mechanisms by Gao, Shuqiang, House, Waylon, Chapman, Walter G

“…Clathrate hydrates are of great importance in many aspects. However, hydrate formation and dissociation mechanisms, essential to all hydrate applications, are…”
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A Simple Method for Estimation of Dielectric Constants and Polarizabilities of Nonpolar and Slightly Polar Hydrocarbons by Panuganti, Sai R., Wang, Fei, Chapman, Walter G., Vargas, Francisco M.

“…Many of the liquids that are used as electrical insulators are nonpolar or slightly polar petroleum-derived hydrocarbons, such as the ones used for cable…”
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Thermodynamic Modeling of the Equilibrium Partitioning of Hydrocarbons in Nanoporous Kerogen Particles by Liu, Jinlu, Chapman, Walter G

“…In unconventional shale, petroleum compounds are generated during kerogen maturation and chemical fractionation occurs between fluids that are expelled out of…”
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Surface complexation modeling of calcite zeta potential measurements in brines with mixed potential determining ions (Ca2+, CO32−, Mg2+, SO42−) for characterizing carbonate wettability by Song, Jin, Zeng, Yongchao, Wang, Le, Duan, Xindi, Puerto, Maura, Chapman, Walter G., Biswal, Sibani L., Hirasaki, George J.

“…[Display omitted] This study presents experiment and surface complexation modeling (SCM) of synthetic calcite zeta potential in brine with mixed potential…”
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Adsorption and Phase Behavior of Pure/Mixed Alkanes in Nanoslit Graphite Pores: An iSAFT Application by Liu, Jinlu, Wang, Le, Xi, Shun, Asthagiri, Dilip, Chapman, Walter G

“…The prediction of fluid phase behavior in nanoscale pores is critical for shale gas/oil development. In this work, we use a molecular density functional theory…”
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Sulfate-methane transition as a proxy for average methane hydrate saturation in marine sediments by Bhatnagar, Gaurav, Chapman, Walter G., Dickens, Gerald R., Dugan, Brandon, Hirasaki, George J.

“…We develop a relationship between the sulfate‐methane transition (SMT) and average gas hydrate saturation (AGHS) for systems dominated by methane migration…”
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Dynamic self-stiffening in liquid crystal elastomers by Agrawal, Aditya, Chipara, Alin C., Shamoo, Yousif, Patra, Prabir K., Carey, Brent J., Ajayan, Pulickel M., Chapman, Walter G., Verduzco, Rafael

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Modeling Lower Critical Solution Temperature Behavior of Associating Dendrimers Using Density Functional Theory by Zhang, Yuchong, Chapman, Walter G

“…We study the phase behavior of associating dendrimers in explicit solvents using classical density functional theory. The existence of association enables…”
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Activity Coefficients from an Equation of State: Novel Approach for Fast Phase Equilibrium Calculations by Chapman, Walter G, Fouad, Wael A

“…Deviation from ideal solution behavior is due to differences in intermolecular interactions, e.g., molecular size, shape, dispersion, multipolar, and hydrogen…”
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Molecular dynamics simulations of NMR relaxation and diffusion of bulk hydrocarbons and water by Singer, Philip M., Asthagiri, Dilip, Chapman, Walter G., Hirasaki, George J.

“…[Display omitted] •MD simulations of T1,2 and diffusion show good agreement with measurements.•No adjustable parameters are used in going from simulation data…”
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