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Journal Articles

A new interaction potential for Cl⁻, Li⁺, Na⁺, and Ca⁺² in methanol solutions using the scaled charges concept

D. González-Salgado, C. Vega

J. Chem. Phys. 162, 074502 (2025)

https://doi.org/10.1063/5.0246314

Published: February 2025

View article titled, A new interaction potential for Cl−, Li+, Na+, and Ca+2 in methanol solutions using the scaled charges concept

Journal Articles

The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field

S. Blazquez, M. de Lucas, C. Vega, J. Troncoso, F. Gámez

J. Chem. Phys. 161, 046103 (2024)

https://doi.org/10.1063/5.0217827

Published: July 2024

View article titled, The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field

Journal Articles

Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

L. F. Sedano, S. Blazquez, C. Vega

J. Chem. Phys. 161, 044505 (2024)

https://doi.org/10.1063/5.0211871

Published: July 2024

View article titled, Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

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

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

Includes: Supplementary data

Journal Articles

Madrid-2019 force field: An extension to divalent cations Sr²⁺ and Ba²⁺

S. Blazquez, Ian C. Bourg, C. Vega

J. Chem. Phys. 160, 046101 (2024)

https://doi.org/10.1063/5.0186233

Published: January 2024

View article titled, Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

Includes: Supplementary data

Journal Articles

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

S. Blazquez, M. M. Conde, C. Vega, E. Sanz

J. Chem. Phys. 159, 064503 (2023)

https://doi.org/10.1063/5.0160517

Published: August 2023

View article titled, Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations

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

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

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

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

Includes: Supplementary data

Journal Articles

Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

S. Blazquez, M. M. Conde, C. Vega

J. Chem. Phys. 158, 054505 (2023)

https://doi.org/10.1063/5.0136498

Published: February 2023

View article titled, Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

Includes: Supplementary data

Journal Articles

Melting points of water models: Current situation

S. Blazquez, C. Vega

J. Chem. Phys. 156, 216101 (2022)

https://doi.org/10.1063/5.0093815

Published: June 2022

View article titled, Melting points of water models: Current situation

Includes: Supplementary data

Journal Articles

Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field

L. F. Sedano, S. Blazquez, E. G. Noya, C. Vega, J. Troncoso

J. Chem. Phys. 156, 154502 (2022)

https://doi.org/10.1063/5.0087679

Published: April 2022

View article titled, Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field

Includes: Supplementary data

Journal Articles

The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F⁻, Br⁻, I⁻, Rb⁺, and Cs⁺

S. Blazquez, M. M. Conde, J. L. F. Abascal, C. Vega

J. Chem. Phys. 156, 044505 (2022)

https://doi.org/10.1063/5.0077716

Published: January 2022

View article titled, The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F−, Br−, I−, Rb+, and Cs+

Includes: Supplementary data

Journal Articles

On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system

P. Montero de Hijes, C. Vega

J. Chem. Phys. 156, 014505 (2022)

https://doi.org/10.1063/5.0072175

Published: January 2022

View article titled, On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system

Includes: Supplementary data

Journal Articles

The Young–Laplace equation for a solid–liquid interface

P. Montero de Hijes, K. Shi, E. G. Noya, E. E. Santiso, K. E. Gubbins, E. Sanz, C. Vega

J. Chem. Phys. 153, 191102 (2020)

https://doi.org/10.1063/5.0032602

Published: November 2020

View article titled, The Young–Laplace equation for a solid–liquid interface

Includes: Supplementary data

Journal Articles

Non-steady state transport of charge carriers. An approach based on invariant embedding method

C. Figueroa, B. Straube, M. Villafuerte, G. Bridoux, J. Ferreyra, N. C. Vega, S. P. Heluani

J. Appl. Phys. 127, 045703 (2020)

https://doi.org/10.1063/1.5136090

Published: January 2020

View article titled, Non-steady state transport of charge carriers. An approach based on invariant embedding method

Journal Articles

A force field of Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Cl⁻, and S O 4 2 − in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

I. M. Zeron, J. L. F. Abascal, C. Vega

J. Chem. Phys. 151, 134504 (2019)

https://doi.org/10.1063/1.5121392

Published: October 2019

View article titled, A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl−, and S O 4 2 − in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

Includes: Supplementary data

Journal Articles

Ice growth rate: Temperature dependence and effect of heat dissipation

P. Montero de Hijes, J. R. Espinosa, C. Vega, E. Sanz

J. Chem. Phys. 151, 044509 (2019)

https://doi.org/10.1063/1.5103273

Published: July 2019

View article titled, Ice growth rate: Temperature dependence and effect of heat dissipation

Journal Articles

A potential model for sodium chloride solutions based on the TIP4P/2005 water model

A. L. Benavides, M. A. Portillo, V. C. Chamorro, J. R. Espinosa, J. L. F. Abascal, C. Vega

J. Chem. Phys. 147, 104501 (2017)

https://doi.org/10.1063/1.5001190

Published: September 2017

View article titled, A potential model for sodium chloride solutions based on the TIP4P/2005 water model

Journal Articles

On the time required to freeze water

J. R. Espinosa, C. Navarro, E. Sanz, C. Valeriani, C. Vega

J. Chem. Phys. 145, 211922 (2016)

https://doi.org/10.1063/1.4965427

Published: October 2016

View article titled, On the time required to freeze water

Journal Articles

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

J. R. Espinosa, J. M. Young, H. Jiang, D. Gupta, C. Vega, E. Sanz, P. G. Debenedetti, A. Z. Panagiotopoulos

J. Chem. Phys. 145, 154111 (2016)

https://doi.org/10.1063/1.4964725

Published: October 2016

View article titled, On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

Includes: Supplementary data

NARROW

Topics

A new interaction potential for Cl⁻, Li⁺, Na⁺, and Ca⁺² in methanol solutions using the scaled charges concept

The temperature of maximum in density of aqueous solutions of nitrate and ammonium salts: Testing the Madrid-2019 force field

Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?

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

Madrid-2019 force field: An extension to divalent cations Sr²⁺ and Ba²⁺

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

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

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

Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water

Melting points of water models: Current situation

Maximum in density of electrolyte solutions: Learning about ion–water interactions and testing the Madrid-2019 force field

The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F⁻, Br⁻, I⁻, Rb⁺, and Cs⁺

On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system

The Young–Laplace equation for a solid–liquid interface

Non-steady state transport of charge carriers. An approach based on invariant embedding method

A force field of Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Cl⁻, and S O 4 2 − in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

Ice growth rate: Temperature dependence and effect of heat dissipation

A potential model for sodium chloride solutions based on the TIP4P/2005 water model

On the time required to freeze water

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures

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