Page 1 | Search Results | The Journal of Chemical Physics

1-20 of 655

Sort by

Sort Order Select

Journal Articles

Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

Alexander Reinauer, Svyatoslav Kondrat, Christian Holm

J. Chem. Phys. 161, 104101 (2024)

https://doi.org/10.1063/5.0226959

Published: September 2024

View article titled, Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

Journal Articles

Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production

Maria Romero, Jamie S. Kushnir, Bruno Mochi, Caroline Velez, Orlando Acevedo

J. Chem. Phys. 161, 084117 (2024)

https://doi.org/10.1063/5.0222092

Published: August 2024

View article titled, Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production

Journal Articles

What is the origin of slow relaxation modes in highly viscous ionic liquids?

Kira L. Eliasen, Jan Gabriel, Thomas Blochowicz, Catalin P. Gainaru, Tage E. Christensen, Kristine Niss

J. Chem. Phys. 161, 034506 (2024)

https://doi.org/10.1063/5.0215661

Published: July 2024

View article titled, What is the origin of slow relaxation modes in highly viscous ionic liquids?

Journal Articles

Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures

Indu Aravind, Yu Wang, Zhi Cai, Ruoxi Li, Rifat Shahriar, George N. Gibson, Ernest Guignon, Nathaniel C. Cady, William D. Page, Arturo Pilar, Stephen B. Cronin

J. Chem. Phys. 161, 034702 (2024)

https://doi.org/10.1063/5.0202642

Published: July 2024

View article titled, Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures

Journal Articles

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

Fernando J. Carmona Esteva, Yong Zhang, Edward J. Maginn, Yamil J. Colón

J. Chem. Phys. 161, 014108 (2024)

https://doi.org/10.1063/5.0207835

Published: July 2024

View article titled, Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

Journal Articles

Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

K. D. Hammonds, D. M. Heyes

J. Chem. Phys. 160, 244105 (2024)

https://doi.org/10.1063/5.0207085

Published: June 2024

View article titled, Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

Journal Articles

Redox potentials in ionic liquids: Anomalous behavior?

Chloe A. Renfro, John H. Hymel, Jesse G. McDaniel

J. Chem. Phys. 160, 204505 (2024)

https://doi.org/10.1063/5.0211056

Published: May 2024

View article titled, Redox potentials in ionic liquids: Anomalous behavior?

Journal Articles

Unknown crystal-like phases formed in an imidazolium ionic liquid: A metadynamics simulation study

Hiroki Nada

J. Chem. Phys. 160, 204501 (2024)

https://doi.org/10.1063/5.0206020

Published: May 2024

View article titled, Unknown crystal-like phases formed in an imidazolium ionic liquid: A metadynamics simulation study

Journal Articles

Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

Suehyun Park, Jesse G. McDaniel

J. Chem. Phys. 160, 164709 (2024)

https://doi.org/10.1063/5.0194360

Published: April 2024

View article titled, Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

Includes: Supplementary data

Journal Articles

Multiscale modeling of CO₂ capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

Mehrangiz Torkzadeh, Majid Moosavi

J. Chem. Phys. 160, 154502 (2024)

https://doi.org/10.1063/5.0195668

Published: April 2024

View article titled, Multiscale modeling of CO<sub>2</sub> capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

Includes: Supplementary data

Journal Articles

The temperature of maximum density for aqueous solutions

Jacobo Troncoso, Diego González-Salgado

J. Chem. Phys. 160, 100902 (2024)

https://doi.org/10.1063/5.0180094

Published: March 2024

View article titled, The temperature of maximum density for aqueous solutions

Journal Articles

Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

Anoop Kishore Vatti, Srikanth Divi, Poulumi Dey

J. Chem. Phys. 160, 090901 (2024)

https://doi.org/10.1063/5.0190779

Published: March 2024

View article titled, Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

Journal Articles

Phase transitions and dynamics in ionic liquid crystals confined in nanopores

Hiroki Nobori, Daisuke Fujimoto, Jun Yoshioka, Koji Fukao, Takashi Konishi, Ken Taguchi

J. Chem. Phys. 160, 044902 (2024)

https://doi.org/10.1063/5.0185093

Published: January 2024

View article titled, Phase transitions and dynamics in ionic liquid crystals confined in nanopores

Includes: Supplementary data

Journal Articles

Invariant dynamics in a united-atom model of an ionic liquid

Peter A. Knudsen, David M. Heyes, Kristine Niss, Daniele Dini, Nicholas P. Bailey

J. Chem. Phys. 160, 034503 (2024)

https://doi.org/10.1063/5.0177373

Published: January 2024

View article titled, Invariant dynamics in a united-atom model of an ionic liquid

Includes: Supplementary data

Journal Articles

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Tiejun Xiao, Xueyu Song

J. Chem. Phys. 160, 034102 (2024)

https://doi.org/10.1063/5.0187141

Published: January 2024

View article titled, A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Journal Articles

Lyotropic liquid crystal phases of monoolein in protic ionic liquids

Stefan Paporakis, Stuart J. Brown, Connie Darmanin, Susanne Seibt, Patrick Adams, Michael Hassett, Andrew V. Martin, Tamar L. Greaves

J. Chem. Phys. 160, 024901 (2024)

https://doi.org/10.1063/5.0180420

Published: January 2024

View article titled, Lyotropic liquid crystal phases of monoolein in protic ionic liquids

Includes: Supplementary data

Journal Articles

Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes

Meron Y. Tadesse, Zidan Zhang, Nico Marioni, Everett S. Zofchak, Tyler J. Duncan, Venkat Ganesan

J. Chem. Phys. 160, 024905 (2024)

https://doi.org/10.1063/5.0176149

Published: January 2024

View article titled, Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes

Includes: Supplementary data

Journal Articles

Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Zahra Ostadsharif Memar, Majid Moosavi

J. Chem. Phys. 159, 244504 (2023)

https://doi.org/10.1063/5.0180900

Published: December 2023

View article titled, Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Journal Articles

Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations

Tribeni Roy, Saurav Goel, Luciano T. Costa, Maria-Magdalena Titirici, Gregory J. Offer, Monica Marinescu, Huizhi Wang

J. Chem. Phys. 159, 244308 (2023)

https://doi.org/10.1063/5.0166976

Published: December 2023

View article titled, Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations

Includes: Supplementary data

Journal Articles

Ionic transport through a bilayer nanoporous graphene with cationic and anionic functionalization

Chuxuan Ding, Jiaye Su

J. Chem. Phys. 159, 174502 (2023)

https://doi.org/10.1063/5.0170313

Published: November 2023

View article titled, Ionic transport through a bilayer nanoporous graphene with cationic and anionic functionalization

Includes: Supplementary data

NARROW

Topics

Electrolytes in conducting nanopores: Revisiting constant charge and constant potential simulations

Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production

What is the origin of slow relaxation modes in highly viscous ionic liquids?

Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures

Consistent and reproducible computation of the glass transition temperature from molecular dynamics simulations

Unification of Ewald and shifted force methods to calculate Coulomb interactions in molecular simulations

Redox potentials in ionic liquids: Anomalous behavior?

Unknown crystal-like phases formed in an imidazolium ionic liquid: A metadynamics simulation study

Generalized Helmholtz model describes capacitance profiles of ionic liquids and concentrated aqueous electrolytes

Multiscale modeling of CO₂ capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods

The temperature of maximum density for aqueous solutions

Effectiveness of inhibitors to prevent asphaltene aggregation: Insights from atomistic and molecular simulations

Phase transitions and dynamics in ionic liquid crystals confined in nanopores

Invariant dynamics in a united-atom model of an ionic liquid

A Gaussian field approach to the solvation of spherical ions in electrolyte solutions

Lyotropic liquid crystal phases of monoolein in protic ionic liquids

Mechanisms of ion transport in lithium salt-doped zwitterionic polymer-supported ionic liquid electrolytes

Assessing OPLS-based force fields for investigating the characteristics of imidazolium-based dicationic ionic liquids: A comparative study with AIMD simulations and experimental findings

Strain induced electrochemical behaviors of ionic liquid electrolytes in an electrochemical double layer capacitor: Insights from molecular dynamics simulations

Ionic transport through a bilayer nanoporous graphene with cationic and anionic functionalization

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only