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Journal Articles

Accelerated convergence via adiabatic sampling for adsorption and desorption processes

Editor’s Pick
Caroline Desgranges, Jerome Delhommelle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104104 (2024)
https://doi.org/10.1063/5.0223486
Published: September 2024
View article titled, Accelerated convergence via adiabatic sampling for adsorption and desorption processes
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Journal Articles

Selective adsorption of divalent and trivalent cations in porous electrodes

Yusuke Kawai, Yuji Yamamoto, Kenji Kiyohara
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094701 (2024)
https://doi.org/10.1063/5.0222272
Published: September 2024
View article titled, Selective adsorption of divalent and trivalent cations in porous electrodes
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Journal Articles

MXene enhanced reduced graphene oxide aerogel for high-performance supercapacitors

Zhenjiang Wang, Xinli Yang, Gang Wang, Xiping Yang, Longhao Qiao, Mingxia Lu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074704 (2024)
https://doi.org/10.1063/5.0219584
Published: August 2024
View article titled, MXene enhanced reduced graphene oxide aerogel for high-performance supercapacitors
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Journal Articles

Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange

Jeongmin Kim, Benjamin Rotenberg
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054107 (2024)
https://doi.org/10.1063/5.0220913
Published: August 2024
View article titled, Donnan equilibrium in charged slit-pores from a hybrid nonequilibrium molecular dynamics/Monte Carlo method with ions and solvent exchange
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Journal Articles

Unusual species of methane hydrate detected in nanoporous media using solid state 13C NMR

Editor’s Pick
Saman Alavi, Igor L. Moudrakovski, Christopher I. Ratcliffe, John A. Ripmeester
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214709 (2024)
https://doi.org/10.1063/5.0204109
Published: June 2024
View article titled, Unusual species of methane hydrate detected in nanoporous media using solid state <sup>13</sup>C NMR
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Journal Articles

The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates

Lilli-Ruth Fidler, Paul Posch, Johannes Klocker, Thomas S. Hofer, Thomas Loerting
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194504 (2024)
https://doi.org/10.1063/5.0203916
Published: May 2024
View article titled, The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates
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Includes: Supplementary data
Journal Articles

Enhancement of bubble transport in porous electrodes and catalysts

Thomas Scheel, Paolo Malgaretti, Jens Harting
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194706 (2024)
https://doi.org/10.1063/5.0206381
Published: May 2024
View article titled, Enhancement of bubble transport in porous electrodes and catalysts
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Journal Articles

Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures

Ioannis Skarmoutsos, Emmanuel N. Koukaras, Emmanuel Klontzas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184701 (2024)
https://doi.org/10.1063/5.0203165
Published: May 2024
View article titled, Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures
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Journal Articles

Statistical theory of fluids confined in quenched disordered porous media

Mamta Yadav, Ankit Singh, Yashwant Singh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174117 (2024)
https://doi.org/10.1063/5.0203528
Published: May 2024
View article titled, Statistical theory of fluids confined in quenched disordered porous media
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Journal Articles

Suppression of cracking in drying colloidal suspensions with chain-like particles

Zhaoxia Niu, Yiping Zhao, Qiuting Zhang, Zhiyuan Zhao, Dengteng Ge, Jiajia Zhou, Ye Xu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164901 (2024)
https://doi.org/10.1063/5.0203112
Published: April 2024
View article titled, Suppression of cracking in drying colloidal suspensions with chain-like particles
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Includes: Supplementary data
Journal Articles

Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks

Jonathan R. Owens, Bojun Feng, Jie Liu, David Moore
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164711 (2024)
https://doi.org/10.1063/5.0202963
Published: April 2024
View article titled, Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks
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Includes: Supplementary data
Journal Articles

Large-cage occupation and quantum dynamics of hydrogen molecules in sII clathrate hydrates

Umbertoluca Ranieri, Leonardo del Rosso, Livia Eleonora Bove, Milva Celli, Daniele Colognesi, Richard Gaal, Thomas C. Hansen, Michael Marek Koza, Lorenzo Ulivi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164706 (2024)
https://doi.org/10.1063/5.0200867
Published: April 2024
View article titled, Large-cage occupation and quantum dynamics of hydrogen molecules in <em>sII</em> clathrate hydrates
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Journal Articles

Microscopic dynamics of gas molecules confined in porous channel-like ice structure

L. del Rosso, D. Colognesi, A. Donati, S. Rudić, M. Celli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154707 (2024)
https://doi.org/10.1063/5.0201961
Published: April 2024
View article titled, Microscopic dynamics of gas molecules confined in porous channel-like ice structure
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Journal Articles

First-principles prediction of one-dimensional conductive metallic organic polymers as ultrahigh energy density anode for lithium-ion batteries

Mingli Li, Zhenzhen Wu, Pan Yang, Oscar J. Allen, Di Zhao, Lei Zhang, Shanqing Zhang, Yun Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144704 (2024)
https://doi.org/10.1063/5.0191173
Published: April 2024
View article titled, First-principles prediction of one-dimensional conductive metallic organic polymers as ultrahigh energy density anode for lithium-ion batteries
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Includes: Supplementary data
Journal Articles

Heterogeneous ice nucleation of salt solution in porous media

Xin Lin, Chao Zhang, Shaojie Hu, Renpeng Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094501 (2024)
https://doi.org/10.1063/5.0190862
Published: March 2024
View article titled, Heterogeneous ice nucleation of salt solution in porous media
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Includes: Supplementary data
Journal Articles

Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66

Hilliary O. Frank, Francesco Paesani
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094703 (2024)
https://doi.org/10.1063/5.0189569
Published: March 2024
View article titled, Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66
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Includes: Supplementary data
Journal Articles

High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures

Goktug Ercakir, Gokhan Onder Aksu, Seda Keskin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084706 (2024)
https://doi.org/10.1063/5.0189493
Published: February 2024
View article titled, High-throughput computational screening of MOF adsorbents for efficient propane capture from air and natural gas mixtures
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Includes: Supplementary data
Journal Articles

Electro-osmotic flow in nanoconfinement: Solid-state and protein nanopores

Minglun Li, Murugappan Muthukumar
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084905 (2024)
https://doi.org/10.1063/5.0185574
Published: February 2024
View article titled, Electro-osmotic flow in nanoconfinement: Solid-state and protein nanopores
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Includes: Supplementary data
Journal Articles

Polymeric liquids in mesoporous photonic structures: From precursor film spreading to imbibition dynamics at the nanoscale

Guido Dittrich, Luisa G. Cencha, Martin Steinhart, Ralf B. Wehrspohn, Claudio L. A. Berli, Raul Urteaga, Patrick Huber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064903 (2024)
https://doi.org/10.1063/5.0189633
Published: February 2024
View article titled, Polymeric liquids in mesoporous photonic structures: From precursor film spreading to imbibition dynamics at the nanoscale
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Includes: Supplementary data
Journal Articles

Increase in the effective viscosity of polyethylene under extreme nanoconfinement

Tian Ren, Zachary R. Hinton, Renjing Huang, Thomas H. Epps, III, LaShanda Korley, Raymond J. Gorte, Daeyeon Lee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024909 (2024)
https://doi.org/10.1063/5.0185144
Published: January 2024
View article titled, Increase in the effective viscosity of polyethylene under extreme nanoconfinement
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Includes: Supplementary data