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Journal Articles

Front propagation in ultrastable glasses is dynamically heterogeneous

Cecilia Herrero, Mark D. Ediger, Ludovic Berthier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114504 (2023)
https://doi.org/10.1063/5.0168506
Published: September 2023
View article titled, Front propagation in ultrastable glasses is dynamically heterogeneous
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Includes: Supplementary data
Journal Articles

A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules

Isabella Daidone, Riccardo Foffi, Andrea Amadei, Laura Zanetti-Polzi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094502 (2023)
https://doi.org/10.1063/5.0157505
Published: September 2023
View article titled, A statistical mechanical model of supercooled water based on minimal clusters of correlated molecules
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Includes: Supplementary data
Journal Articles

Tuning the crystallization and thermal properties of polyesters by introducing functional groups that induce intermolecular interactions

Leire Sangroniz, Yoon-Jung Jang, Marc A. Hillmyer, Alejandro J. Müller
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084901 (2023)
https://doi.org/10.1063/5.0165951
Published: August 2023
View article titled, Tuning the crystallization and thermal properties of polyesters by introducing functional groups that induce intermolecular interactions
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Includes: Supplementary data
Journal Articles

Turning an energy-based defect detector into a multi-molecule structural indicator for water

Nicolás A. Loubet, Alejandro R. Verde, Jano A. Lockhart, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064512 (2023)
https://doi.org/10.1063/5.0159060
Published: August 2023
View article titled, Turning an energy-based defect detector into a multi-molecule structural indicator for water
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Journal Articles

An extreme value statistics model of heterogeneous ice nucleation for quantifying the stability of supercooled aqueous systems

Anthony N. Consiglio, Yu Ouyang, Matthew J. Powell-Palm, Boris Rubinsky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064511 (2023)
https://doi.org/10.1063/5.0155494
Published: August 2023
View article titled, An extreme value statistics model of heterogeneous ice nucleation for quantifying the stability of supercooled aqueous systems
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Journal Articles

Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations

S. Blazquez, M. M. Conde, C. Vega, E. Sanz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 064503 (2023)
https://doi.org/10.1063/5.0160517
Published: August 2023
View article titled, Growth rate of CO<sub>2</sub> and CH<sub>4</sub> hydrates by means of molecular dynamics simulations
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Journal Articles

Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions

Aindrila Indra, Mangesh Bhendale, Jayant K. Singh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044502 (2023)
https://doi.org/10.1063/5.0153670
Published: July 2023
View article titled, Understanding the role of polymers on the nucleating behavior of water in dilute supercooled solutions
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Includes: Supplementary data
Journal Articles

2H NMR studies on the dynamics of supercooled water in a metal–organic framework

Verena Schiller, Katharina Knippen, Alois Loidl, Peter Lunkenheimer, Dirk Volkmer, Michael Vogel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034501 (2023)
https://doi.org/10.1063/5.0159256
Published: July 2023
View article titled, <sup>2</sup>H NMR studies on the dynamics of supercooled water in a metal–organic framework
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Includes: Supplementary data
Journal Articles

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants

Tsai-Wei Lin, Baicheng Mei, Kenneth S. Schweizer, Charles E. Sing
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014904 (2023)
https://doi.org/10.1063/5.0148247
Published: July 2023
View article titled, Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants
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Includes: Supplementary data
Journal Articles

Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation

Katarina E. Blow, Gareth A. Tribello, Gabriele C. Sosso, David Quigley
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224102 (2023)
https://doi.org/10.1063/5.0152343
Published: June 2023
View article titled, Interplay of multiple clusters and initial interface positioning for forward flux sampling simulations of crystal nucleation
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Includes: Supplementary data
Journal Articles

Boron coordination change in barium borate melts and glasses and its contribution to configurational heat capacity, entropy, and fragility

O. L. G. Alderman, C. J. Benmore, D. Holland, J. K. R. Weber
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 224501 (2023)
https://doi.org/10.1063/5.0153282
Published: June 2023
View article titled, Boron coordination change in barium borate melts and glasses and its contribution to configurational heat capacity, entropy, and fragility
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Includes: Supplementary data
Journal Articles

On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model

Jorge R. Espinosa, Jose Luis F. Abascal, Lucia F. Sedano, Eduardo Sanz, Carlos Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204505 (2023)
https://doi.org/10.1063/5.0147345
Published: May 2023
View article titled, On the possible locus of the liquid–liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model
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Journal Articles

The kinetics of the ice–water interface from ab initio machine learning simulations

P. Montero de Hijes, S. Romano, A. Gorfer, C. Dellago
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204706 (2023)
https://doi.org/10.1063/5.0151011
Published: May 2023
View article titled, The kinetics of the ice–water interface from <em>ab initio</em> machine learning simulations
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Journal Articles

Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

Baicheng Mei, Tsai-Wei Lin, Charles E. Sing, Kenneth S. Schweizer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184901 (2023)
https://doi.org/10.1063/5.0148246
Published: May 2023
View article titled, Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks
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Journal Articles

Solubility of carbon dioxide in water: Some useful results for hydrate nucleation

Jesús Algaba, Iván M. Zerón, José Manuel Míguez, Joanna Grabowska, Samuel Blazquez, Eduardo Sanz, Carlos Vega, Felipe J. Blas
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 184703 (2023)
https://doi.org/10.1063/5.0146618
Published: May 2023
View article titled, Solubility of carbon dioxide in water: Some useful results for hydrate nucleation
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Journal Articles

Eutectic crystallization and melting in sharp concentration gradients

Andriy Gusak, Anastasiia Titova
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 164701 (2023)
https://doi.org/10.1063/5.0147658
Published: April 2023
View article titled, Eutectic crystallization and melting in sharp concentration gradients
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Includes: Supplementary data
Journal Articles

Minimum in the pressure dependence of the interfacial free energy between ice Ih and water

P. Montero de Hijes, J. R Espinosa, C. Vega, C. Dellago
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 124503 (2023)
https://doi.org/10.1063/5.0140814
Published: March 2023
View article titled, Minimum in the pressure dependence of the interfacial free energy between ice Ih and water
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Journal Articles

Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations

J. Grabowska, S. Blazquez, E. Sanz, E. G. Noya, I. M. Zeron, J. Algaba, J. M. Miguez, F. J. Blas, C. Vega
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114505 (2023)
https://doi.org/10.1063/5.0132681
Published: March 2023
View article titled, Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations
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Includes: Supplementary data
Journal Articles

Correlations between defect propensity and dynamical heterogeneities in supercooled water

Alejandro R. Verde, Laureano M. Alarcón, Gustavo A. Appignanesi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114502 (2023)
https://doi.org/10.1063/5.0139118
Published: March 2023
View article titled, Correlations between defect propensity and dynamical heterogeneities in supercooled water
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Journal Articles

Relaxation time scales of interfacial water upon fluid to ripple to gel phase transitions of bilayers

Sheeba Malik, Smarajit Karmakar, Ananya Debnath
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114503 (2023)
https://doi.org/10.1063/5.0138681
Published: March 2023
View article titled, Relaxation time scales of interfacial water upon fluid to ripple to gel phase transitions of bilayers
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