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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

Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties

Amro M. O. Mohamed, Ioannis G. Economou, Hae-Kwon Jeong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204706 (2024)
https://doi.org/10.1063/5.0202961
Published: May 2024
View article titled, Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties
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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

Reducing contact resistance of MoS2-based field effect transistors through uniform interlayer insertion via atomic layer deposition

Whang Je Woo, Seunggi Seo, Hwi Yoon, Sanghun Lee, Donghyun Kim, Seonyeong Park, Youngjun Kim, Inkyu Sohn, JuSang Park, Seung-min Chung, Hyungjun Kim
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104701 (2024)
https://doi.org/10.1063/5.0196668
Published: March 2024
View article titled, Reducing contact resistance of MoS<sub>2</sub>-based field effect transistors through uniform interlayer insertion via atomic layer deposition
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Includes: Supplementary data
Journal Articles

Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy

Felix Fiedler, Václav Vinš, Andreas Jäger, Roland Span
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094502 (2024)
https://doi.org/10.1063/5.0189555
Published: March 2024
View article titled, Modification of the van der Waals and Platteeuw model for gas hydrates considering multiple cage occupancy
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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

Toward the development of sensors for lung cancer: The adsorption of 1-propanol on hydrophobic zeolites

K. Boukair, J. M. Salazar, G. Weber, M. Badawi, S. Ouaskit, J.-M. Simon
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214712 (2023)
https://doi.org/10.1063/5.0168230
Published: December 2023
View article titled, Toward the development of sensors for lung cancer: The adsorption of 1-propanol on hydrophobic zeolites
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Includes: Supplementary data
Journal Articles

Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices

Enrique Mercado, Hyun Tae Jung, Changho Kim, Alejandro L. Garcia, Andy J. Nonaka, John B. Bell
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 144107 (2023)
https://doi.org/10.1063/5.0171207
Published: October 2023
View article titled, Surface coverage dynamics for reversible dissociative adsorption on finite linear lattices
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Includes: Supplementary data
Journal Articles

Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem

Suhail Haque, Abhijit Chatterjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 104106 (2023)
https://doi.org/10.1063/5.0165182
Published: September 2023
View article titled, Thermodynamic calculations using reverse Monte Carlo: Simultaneously tuning multiple short-range order parameters for 2D lattice adsorption problem
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Journal Articles

Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment

Maoliang Huang, Hongwei Wang, Yue Xiao, Kang Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224702 (2023)
https://doi.org/10.1063/5.0146751
Published: June 2023
View article titled, Carbonized titanium dioxide with good adsorption properties for cationic dyes via simple heat treatment
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Includes: Supplementary data
Journal Articles

Experimental examination of the phase transition of water on silica at 298 K

Sepehr Saber, Nagarajan Narayanaswamy, C. A. Ward, Janet A. W. Elliott
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204712 (2023)
https://doi.org/10.1063/5.0145932
Published: May 2023
View article titled, Experimental examination of the phase transition of water on silica at 298 K
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Journal Articles

Microscopic theory of adsorption kinetics

Yuval Scher, Ofek Lauber Bonomo, Arnab Pal, Shlomi Reuveni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094107 (2023)
https://doi.org/10.1063/5.0121359
Published: March 2023
View article titled, Microscopic theory of adsorption kinetics
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Journal Articles

Ensemble inequivalence and negative extensibility in a strongly stretched wormlike chain with fluctuating bending stiffness

Panayotis Benetatos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 164112 (2022)
https://doi.org/10.1063/5.0112552
Published: October 2022
View article titled, Ensemble inequivalence and negative extensibility in a strongly stretched wormlike chain with fluctuating bending stiffness
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Journal Articles

Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory

Featured
Jens Staubach, Simon Stephan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124702 (2022)
https://doi.org/10.1063/5.0100728
Published: September 2022
View article titled, Interfacial properties of binary azeotropic mixtures of simple fluids: Molecular dynamics simulation and density gradient theory
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Includes: Supplementary data
Journal Articles

Simulation of surfactant adsorption at liquid–liquid interface: What we may expect from soft-core models?

Bruna F. Faria, Aleksey M. Vishnyakov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094706 (2022)
https://doi.org/10.1063/5.0087363
Published: September 2022
View article titled, Simulation of surfactant adsorption at liquid–liquid interface: What we may expect from soft-core models?
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Includes: Supplementary data
Journal Articles

Effect of solid support and membrane tension on adsorption and lateral interaction of amphipathic peptides

Oleg V. Kondrashov, Sergey A. Akimov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 074902 (2022)
https://doi.org/10.1063/5.0096536
Published: August 2022
View article titled, Effect of solid support and membrane tension on adsorption and lateral interaction of amphipathic peptides
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Journal Articles

Adsorption of C2–C5 alcohols on ice: A grand canonical Monte Carlo simulation study

Julien Joliat, Sylvain Picaud, Antoine Patt, Pal Jedlovszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224702 (2022)
https://doi.org/10.1063/5.0096013
Published: June 2022
View article titled, Adsorption of C2–C5 alcohols on ice: A grand canonical Monte Carlo simulation study
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Journal Articles

Computer simulation investigation of the adsorption of acetamide on low density amorphous ice. An astrochemical perspective

Mirjam Balbisi, Réka A. Horváth, Milán Szőri, Pál Jedlovszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 184703 (2022)
https://doi.org/10.1063/5.0093561
Published: May 2022
View article titled, Computer simulation investigation of the adsorption of acetamide on low density amorphous ice. An astrochemical perspective
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Journal Articles

Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol

Isaiah Barth, James Akinola, Jonathan Lee, Oliver Y. Gutiérrez, Udishnu Sanyal, Nirala Singh, Bryan R. Goldsmith
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 104703 (2022)
https://doi.org/10.1063/5.0085298
Published: March 2022
View article titled, Explaining the structure sensitivity of Pt and Rh for aqueous-phase hydrogenation of phenol
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Includes: Supplementary data
Journal Articles

On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05M NaOH

Luis E. Botello, V. Climent, J. M. Feliu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 244704 (2021)
https://doi.org/10.1063/5.0073313
Published: December 2021
View article titled, On the thermodynamics of hydrogen adsorption over Pt(111) in 0.05M NaOH
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