The generalized continuous multiple step (GCMS) potential: model systems and benchmarks
J Munguía-Valadez, MA Chávez-Rojo… - Journal of Physics …, 2022 - iopscience.iop.org
The generalized continuous multiple step (GCMS) potential is presented in this work. Its
flexible form allows for repulsive and/or attractive contributions to be encoded through …
flexible form allows for repulsive and/or attractive contributions to be encoded through …
Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations
In this work, we present a simple mathematical expression for a continuous version of the
square-well (SW) discontinuous potential of variable range (). This expression can be useful …
square-well (SW) discontinuous potential of variable range (). This expression can be useful …
Self-diffusion coefficient of the square-well fluid from molecular dynamics simulations within the constant force approach
A Torres-Carbajal, VM Trejos… - The Journal of Chemical …, 2018 - pubs.aip.org
We present a systematic study of the self-diffusion coefficient for a fluid of particles
interacting via the square-well pair potential by means of molecular dynamics simulations in …
interacting via the square-well pair potential by means of molecular dynamics simulations in …
Interfacial properties of square-well chains from molecular dynamics simulation
J Algaba, A Morales-Aragon… - Molecular …, 2023 - Taylor & Francis
Square-well (SW) potential is likely the simplest potential describing attractive and repulsive
interactions. However, its discontinuous functional form makes it difficult to be used in …
interactions. However, its discontinuous functional form makes it difficult to be used in …
Molecular simulations of the vapour-liquid coexistence curve of square-well dimer fluids
In this work, we evaluate the liquid-vapour coexistence diagram and the critical point for two
different ranges, λ= 1.5 and 2.0 σ of the square-well dimer fluid, using two different …
different ranges, λ= 1.5 and 2.0 σ of the square-well dimer fluid, using two different …
A simple method to design interaction potentials able to generate a desired geometrical pattern
LA Padilla, A Ramírez-Hernández, J Quintana-H… - Journal of Molecular …, 2021 - Elsevier
The ability to tailor effective interactions at the molecular level to provide a platform to create
advanced functional materials is a challenge for the scientific community. The main goal is to …
advanced functional materials is a challenge for the scientific community. The main goal is to …
Thermodynamic properties of the parabolic-well fluid
M López de Haro, Á Rodríguez‐Rivas - Frontiers in Physics, 2021 - frontiersin.org
The thermodynamic properties of the parabolic-well fluid are considered. The intermolecular
interaction potential of this model, which belongs to the class of the so-called van Hove …
interaction potential of this model, which belongs to the class of the so-called van Hove …
Self-diffusion coefficient of the square-well fluid from molecular dynamics within the constant force approach
A Torres-Carbajal, VM Trejos… - arXiv preprint arXiv …, 2018 - arxiv.org
We present a systematic study of the self-diffusion coefficient for a fluid of particles
interacting via the square-well pair potential by means of molecular dynamics simulations in …
interacting via the square-well pair potential by means of molecular dynamics simulations in …