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Journal Articles

Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation

Bhavesh Moorjani, Jhumpa Adhikari, Samik Hait
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104703 (2024)
https://doi.org/10.1063/5.0220841
Published: September 2024
View article titled, Molecular insights into methane hydrate dissociation: Role of methane nanobubble formation
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Journal Articles

Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy

Miguel J. Torrejón, Jesús Algaba, Felipe J. Blas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054712 (2024)
https://doi.org/10.1063/5.0220098
Published: August 2024
View article titled, Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulation. II. Effect of multiple occupancy
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Journal Articles

Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics

Nan Zhang, Ying Zhu, Yan-Nan Li, Li-Rong Zhang, Feng-Shou Zhang, Jun-Jie Liu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054701 (2024)
https://doi.org/10.1063/5.0211732
Published: August 2024
View article titled, Design of eco-friendly antifreeze peptides as novel inhibitors of gas-hydration kinetics
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Journal Articles

Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning

Frank T. Cerasoli, Davide Donadio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044101 (2024)
https://doi.org/10.1063/5.0213132
Published: July 2024
View article titled, Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning
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Journal Articles

Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene

Khanh Ngoc Pham, Marcin Modrzejewski, Jiří Klimeš
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224101 (2024)
https://doi.org/10.1063/5.0207090
Published: June 2024
View article titled, Contributions beyond direct random-phase approximation in the binding energy of solid ethane, ethylene, and acetylene
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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

Mesomorphology of clathrate hydrates from molecular ordering

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Carlos L. Bassani, Michael Engel, Amadeu K. Sum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 190901 (2024)
https://doi.org/10.1063/5.0200516
Published: May 2024
View article titled, Mesomorphology of clathrate hydrates from molecular ordering
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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

Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate

S. Blazquez, J. Algaba, J. M. Míguez, C. Vega, F. J. Blas, M. M. Conde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164721 (2024)
https://doi.org/10.1063/5.0201295
Published: April 2024
View article titled, Three-phase equilibria of hydrates from computer simulation. I. Finite-size effects in the methane hydrate
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Includes: Supplementary data
Journal Articles

Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

J. Algaba, S. Blazquez, E. Feria, J. M. Míguez, M. M. Conde, F. J. Blas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164722 (2024)
https://doi.org/10.1063/5.0201306
Published: April 2024
View article titled, Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate
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Includes: Supplementary data
Journal Articles

Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation

Jesús Algaba, Cristóbal Romero-Guzmán, Miguel J. Torrejón, Felipe J. Blas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164718 (2024)
https://doi.org/10.1063/5.0206109
Published: April 2024
View article titled, Prediction of the univariant two-phase coexistence line of the tetrahydrofuran hydrate from computer simulation
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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

Microstructural investigation of morphology and kinetics of methane hydrate in the presence of tetrabutylammonium bromide: Insights for preservation and inhibition

Satoshi Takeya, Sanehiro Muromachi, Michihiro Muraoka, Kiyofumi Suzuki, Norio Tenma, Keiichi Hirano, Kazuyuki Hyodo, Masahide Kawamoto, Akio Yoneyama
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154704 (2024)
https://doi.org/10.1063/5.0202418
Published: April 2024
View article titled, Microstructural investigation of morphology and kinetics of methane hydrate in the presence of tetrabutylammonium bromide: Insights for preservation and inhibition
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Journal Articles

Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation

Ángel M. Fernández-Fernández, Álvaro Bárcena, María M. Conde, Germán Pérez-Sánchez, Martín Pérez-Rodríguez, Manuel M. Piñeiro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144107 (2024)
https://doi.org/10.1063/5.0203116
Published: April 2024
View article titled, Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation
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Includes: Supplementary data
Journal Articles

ReaxFF molecular dynamics simulations of methane clathrate combustion

Dongsheng Bai, Jie Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094710 (2024)
https://doi.org/10.1063/5.0189469
Published: March 2024
View article titled, ReaxFF molecular dynamics simulations of methane clathrate combustion
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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

GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094101 (2024)
https://doi.org/10.1063/5.0198056
Published: March 2024
View article titled, GenIce-core: Efficient algorithm for generation of hydrogen-disordered ice structures
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Journal Articles

Supersaturation dependent nucleation of methane + propane mixed-gas hydrate

Tsutomu Uchida, Ren Sugibuchi, Masato Hayama, Kenji Yamazaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074502 (2024)
https://doi.org/10.1063/5.0189967
Published: February 2024
View article titled, Supersaturation dependent nucleation of methane + propane mixed-gas hydrate
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Journal Articles

Novel approach for designing order parameters of clathrate hydrate structures by graph neural network

Satoki Ishiai, Katsuhiro Endo, Paul E. Brumby, Amadeu K. Sum, Kenji Yasuoka
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064504 (2024)
https://doi.org/10.1063/5.0177815
Published: February 2024
View article titled, Novel approach for designing order parameters of clathrate hydrate structures by graph neural network
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Includes: Supplementary data
Journal Articles

Cage occupancies of CH4, CO2, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations

Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044502 (2024)
https://doi.org/10.1063/5.0188679
Published: January 2024
View article titled, Cage occupancies of CH<sub>4</sub>, CO<sub>2</sub>, and Xe hydrates: Mean field theory and grandcanonical Monte Carlo simulations
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Includes: Supplementary data