31 citations · 53 across the 5 of their papers we have counts for
5 papers
Understanding How Synthetic Impurities Affect Glyphosate Solubility and Crystal Growth Using Free Energy Calculations and Molecular Dynamics Simulations
Alejandro Castro, Ignacio Sanchez-Burgos, Nuria H. Espejo +3
Glyphosate, the most widely used herbicide worldwide, crystallizes through complex intermolecular interactions that are strongly influenced by synthesis-derived impurities. Underst…
Solid-liquid interfacial free energy from computer simulations: Challenges and recent advances
Nicodemo Di Pasquale, Jesus Algaba, Pablo Montero de Hijes +12
The theory of interfacial properties in liquid-liquid or liquid-vapour systems is nearly 200 years old. The advent of computational tools has greatly advanced the field, mainly thr…
Predictions of the interfacial free energy along the coexistence line from single-state calculations
Ignacio Sanchez-Burgos, Pablo Montero de Hijes, Eduardo Sanz +2
The calculation of the interfacial free energy between two thermodynamic phases is crucial across various fields, including materials science, chemistry, and condensed matter physi…
A Deep Potential model for liquid-vapor equilibrium and cavitation rates of water
Ignacio Sanchez-Burgos, Maria Carolina Muniz, Jorge R. Espinosa +1
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodo…
Direct calculation of the planar NaCl-aqueous solution interfacial free energy at the solubility limit
Ignacio Sanchez-Burgos, Jorge R. Espinosa
Salty water is the most abundant electrolyte aqueous mixture on Earth, however, very little is known about the NaCl-saturated solution interfacial free energy. Here, we provide the…