Carlos Vega

Full Professor

Universidad Complutense de Madrid

Spain

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Carlos Vega is a Full Professor at Universidad Complutense de Madrid, Spain. His research focuses on molecular simulations and the properties of various chemical systems, including the behavior of seawater and the nucleation of carbon dioxide hydrate. Recent articles authored by Professor Vega explore topics such as the development of force fields for ion interactions and the structural impact of sulfate salts on water.

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Collaborators (21)

Jorge Ramirez

Full Professor

Universidad Politécnica de Madrid

SPAIN

Carlos Vega

Research Interests

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About

Articles (30)

Extending the Madrid-2019 force field to the perchlorate anion: Role of charge distribution and validation with experiments on Mars-relevant aqueous solutions

Acidifying the Madrid-2019 force field: A rigid model for H3O+ with scaled charges

Homogeneous nucleation rate of carbon dioxide hydrate formation under experimental condition from Seeding simulations

The molecular phase diagram of carbon dioxide by molecular simulations of the TraPPE model

Large scale simulations of a detailed molecular model of seawater: Ionic conductivity and diffusion coefficients of CO2

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

TIP 4 P 2005 Ice : Simulating water with two molecular states

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

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields

Dressing a Nonpolarizable Force Field for OH– in TIP4P/2005 Aqueous Solutions with Corrected Hirshfeld Charges

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

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

Variational umbrella seeding for calculating nucleation barriers

Mold: a LAMMPS package to compute interfacial free energies and nucleation rates

Solubility of CO 2 in salty water: adsorption, interfacial tension and salting out effect

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

Impact of sulfate salts on water structure: insights from molecular dynamics

On the compatibility of the Madrid-2019 force field for electrolytes with the TIP4P/Ice water model

Predictions of the interfacial free energy along the coexistence line from single-state calculations

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

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

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

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

2021 JCP Emerging Investigator Special Collection

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

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

Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations

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

The water cavitation line as predicted by the TIP4P/2005 model

Further extension of the Madrid-2019 force field: Parametrization of nitrate (NO3−) and ammonium (NH4+) ions

Collaborators (21)

Jorge Ramirez

Felipe J. Blas

Francesco Sciortino

David Manolopoulos

Jose Manuel Miguez

Francisco Gámez

Willem Gispen

Samuel Blazquez Fernandez

Manuel M Piñeiro

Paola GALLO

Ian C. Bourg

Othon Moultos

Marjolein Dijkstra

Marcos De Lucas Medina

Jorge R. Espinosa

Lai-Sheng Wang

David Sherrill

Maria Martin Conde

E. Sanz

Todd Martinez

Ruslan Davidchack

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