Works matching IS 00011541 AND DT 2021 AND VI 67 AND IP 3

Results: 28

Issue Information – Table of Contents.

Published in:: AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17242
Publication type:: Article

Description of the thermodynamic properties and fluid‐phase behavior of aqueous solutions of linear, branched, and cyclic amines.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17194

By:

Perdomo, Felipe A.;
Khalit, Siti H.;
Adjiman, Claire S.;
Galindo, Amparo;
Jackson, George

Publication type:

Article

Impact of defects on the decomposition of chemical warfare agent simulants in Zr‐based metal organic frameworks.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17156

By:

Vo, Minh Nguyen;
Ruffley, Jonathan P.;
Johnson, J. Karl

Publication type:

Article

Predicting chemical reaction outcomes: A grammar ontology‐based transformer framework.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17190

By:

Mann, Vipul;
Venkatasubramanian, Venkat

Publication type:

Article

A tribute to Keith E. Gubbins.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17187

By:

Cummings, Peter T.;
Harold, Michael P.;
Hall, Carol K.;
Jackson, George G.;
Palmer, Jeremy C.

Publication type:

Article

Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17206

By:

Cummings, Peter T.;
M c Cabe, Clare;
Iacovella, Christopher R.;
Ledeczi, Akos;
Jankowski, Eric;
Jayaraman, Arthi;
Palmer, Jeremy C.;
Maginn, Edward J.;
Glotzer, Sharon C.;
Anderson, Joshua A.;
Ilja Siepmann, J.;
Potoff, Jeffrey;
Matsumoto, Ray A.;
Gilmer, Justin B.;
DeFever, Ryan S.;
Singh, Ramanish;
Crawford, Brad

Publication type:

Article

Analytic expressions for the isosteric heat of adsorption from adsorption isotherm models and two‐dimensional SAFT‐VR equation of state.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17186

By:

Siperstein, Flor R.;
Avendaño, Carlos;
Ortiz, Jordan J.;
Gil‐Villegas, Alejandro

Publication type:

Article

Phase behavior and kinetics properties of gas hydrates in confinement and its application.

Published in:

2021

By:

Majid, Ahmad A. A.;
Koh, Carolyn A.

Publication type:

Literature Review

Keith E. Gubbins: A retrospective.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17191

By:

Cummings, Peter T.;
Hall, Carol K.;
Jackson, George;
Palmer, Jeremy C.

Publication type:

Article

Nanoparticle dispersion in porous media: Effects of hydrodynamic interactions and dimensionality.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17147

By:

Mangal, Deepak;
Conrad, Jacinta C.;
Palmer, Jeremy C.

Publication type:

Article

Combination of monovalent and divalent sites on an associating species: Application to water.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17146

By:

Haghmoradi, Amin;
Ballal, Deepti;
Fouad, Wael A.;
Wang, Le;
Chapman, Walter G.

Publication type:

Article

Molecular dynamics simulations of enantiomeric separations as an interfacial process in HPLC.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17143

By:

Jameson, Cynthia J.;
Wang, Xiaoyu;
Murad, Sohail

Publication type:

Article

Properties of supercritical N2 , O2 , CO2 , and NH3 mixtures from the virial equation of state.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17072

By:

Gokul, Navneeth;
Schultz, Andrew J.;
Kofke, David A.

Publication type:

Article

Structural insights into peptide self‐assembly using photo‐induced crosslinking experiments and discontinuous molecular dynamics.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17101

By:

Bunce, Samuel J.;
Wang, Yiming;
Radford, Sheena E.;
Wilson, Andrew J.;
Hall, Carol K.

Publication type:

Article

A computational study of water in UiO‐66 Zr‐MOFs: Diffusion, hydrogen bonding network, and confinement effect.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17035

By:

Wang, Shanshan;
Zhou, Guobing;
Sun, Yunhao;
Huang, Liangliang

Publication type:

Article

Molecular thermodynamic understanding of transport behavior of CO2 at the ionic liquids‐electrode interface.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17060

By:

Wang, Yanlei;
Qian, Cheng;
Huo, Feng;
Xu, Baohua;
He, Hongyan;
Zhang, Suojiang

Publication type:

Article

Networks of materials: Construction and structural analysis.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17051

By:

Veremyev, Alexander;
Liyanage, Laalitha;
Fornari, Marco;
Boginski, Vladimir;
Curtarolo, Stefano;
Butenko, Sergiy;
Buongiorno Nardelli, Marco

Publication type:

Article

A survey of multiscale modeling: Foundations, historical milestones, current status, and future prospects.

Published in:

2021

By:

Radhakrishnan, Ravi

Publication type:

Literature Review

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17025

By:

Tang, Hongjian;
Jiang, Jianwen

Publication type:

Article

Power generation from waste heat: Ionic liquid‐based absorption cycle versus organic Rankine cycle.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17038

By:

Xu, Jiaming;
Scurto, Aaron M.;
Shiflett, Mark B.;
Lustig, Steven R.;
Hung, Francisco R.

Publication type:

Article

Local pressure for inhomogeneous fluids.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17037

By:

Dufty, James;
Wrighton, Jeffrey;
Luo, Kai

Publication type:

Article

Sulfonyl PIM‐1: A diverse separation membrane with dilation resistance.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17006

By:

Anstine, Dylan M.;
Mendez, Nicholas F.;
Colina, Coray M.

Publication type:

Article

Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.16655

By:

Rezlerová, Eliška;
Brennan, John K.;
Lísal, Martin

Publication type:

Article

Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.16988

By:

Young, Jeffrey M.;
Mondal, Anirban;
Barckholtz, Timothy A.;
Kiss, Gabor;
Koziol, Lucas;
Panagiotopoulos, Athanassios Z.

Publication type:

Article

How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17011

By:

Cárdenas, Harry;
Müller, Erich A.

Publication type:

Article

Cage occupancy and dissociation enthalpy of hydrocarbon hydrates.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.17009

By:

Tanaka, Hideki;
Yagasaki, Takuma;
Matsumoto, Masakazu

Publication type:

Article

Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT).

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.16649

By:

Alkhatib, Ismail I. I.;
Vega, Lourdes F.

Publication type:

Article

Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations.

Published in:

AIChE Journal, 2021, v. 67, n. 3, p. 1, doi. 10.1002/aic.16542

By:

Emelianova, Alina;
Maximov, Max A.;
Gor, Gennady Y.

Publication type:

Article

Works matching IS 00011541 AND DT 2021 AND VI 67 AND IP 3

Issue Information – Table of Contents.

Description of the thermodynamic properties and fluid‐phase behavior of aqueous solutions of linear, branched, and cyclic amines.

Impact of defects on the decomposition of chemical warfare agent simulants in Zr‐based metal organic frameworks.

Predicting chemical reaction outcomes: A grammar ontology‐based transformer framework.

A tribute to Keith E. Gubbins.

Open‐source molecular modeling software in chemical engineering focusing on the Molecular Simulation Design Framework.

Analytic expressions for the isosteric heat of adsorption from adsorption isotherm models and two‐dimensional SAFT‐VR equation of state.

Phase behavior and kinetics properties of gas hydrates in confinement and its application.

Keith E. Gubbins: A retrospective.

Nanoparticle dispersion in porous media: Effects of hydrodynamic interactions and dimensionality.

Combination of monovalent and divalent sites on an associating species: Application to water.

Molecular dynamics simulations of enantiomeric separations as an interfacial process in HPLC.

Properties of supercritical N<sub>2</sub> , O<sub>2</sub> , CO<sub>2</sub> , and NH<sub>3</sub> mixtures from the virial equation of state.

Structural insights into peptide self‐assembly using photo‐induced crosslinking experiments and discontinuous molecular dynamics.

A computational study of water in UiO‐66 Zr‐MOFs: Diffusion, hydrogen bonding network, and confinement effect.

Molecular thermodynamic understanding of transport behavior of CO<sub>2</sub> at the ionic liquids‐electrode interface.

Networks of materials: Construction and structural analysis.

A survey of multiscale modeling: Foundations, historical milestones, current status, and future prospects.

In silico screening and design strategies of ethane‐selective metal–organic frameworks for ethane/ethylene separation.

Power generation from waste heat: Ionic liquid‐based absorption cycle versus organic Rankine cycle.

Local pressure for inhomogeneous fluids.

Sulfonyl PIM‐1: A diverse separation membrane with dilation resistance.

Methane and carbon dioxide in dual‐porosity organic matter: Molecular simulations of adsorption and diffusion.

Predicting chemical reaction equilibria in molten carbonate fuel cells via molecular simulations.

How does the shape and surface energy of pores affect the adsorption of nanoconfined fluids?

Cage occupancy and dissociation enthalpy of hydrocarbon hydrates.

Quantifying the effect of polarity on the behavior of mixtures of n‐alkanes with dipolar solvents using polar soft‐statistical associating fluid theory (Polar soft‐SAFT).

Solvation pressure in spherical mesopores: Macroscopic theory and molecular simulations.