Predicting phase coexistence and adsorption isotherms of classical and quantum fluids using the microcanonical-ensemble perturbation theory (MEPT)

Authors: Trejos, Víctor M., Martínez-Borquez, Alejandro, Gil-Villegas, Alejandro

Source: In Journal of Molecular Liquids 1 October 2024 411

Molecular Dynamics simulations and discrete perturbation theory for systems interacting via the parabolic-well pair potential

Authors: de J. Ríos-Roldán, A., Moreno-Razo, J. Antonio, Chávez-Rojo, Marco A., Trejos, Víctor M.

Source: In Journal of Molecular Liquids 15 April 2024 400

Monte Carlo simulations and molecular discrete perturbation theory of multipolar oblate Kihara fluids

Authors: Trejos, Víctor M., Gámez, Francisco, Garzón, Benito

Source: In Journal of Molecular Liquids 1 August 2023 383

Self-diffusion coefficient of the square-well fluid from molecular dynamics within the constant force approach

Authors: Torres-Carbajal, Alexis, Trejos, Victor M., Nicasio-Collazo, Luz Adriana

Subject Terms: Condensed Matter - Soft Condensed Matter

Access URL: http://arxiv.org/abs/1805.02245

Thermodynamics of multipolar Kihara fluids. Results from Monte Carlo simulations and molecular discrete perturbation theory

Authors: Trejos, Víctor M., Gámez, Francisco

Source: In Chemical Physics Letters 16 December 2022 809

Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids

Authors: Martínez-Borquez, Alejandro, Trejos, Víctor M., Hernandez-Guzman, Areli J., Gil-Villegas, Alejandro

Source: In Journal of Molecular Liquids 1 December 2022 367 Part A

Predicting the phase equilibria of binary mixtures containing carbon dioxide + n-alkanols from a quadrupolar SAFT-VR approach

Authors: Hernandez-Guzman, Areli J., Trejos, Víctor M., Martínez-Borquez, Alejandro

Source: In Journal of Molecular Liquids 15 March 2022 350

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

Authors: Trejos, Víctor M.^1,2 (AUTHOR), de Lucas, Marcos² (AUTHOR), Vega, Carlos² (AUTHOR), Blazquez, Samuel² (AUTHOR) samuelbl@ucm.es, Gámez, Francisco² (AUTHOR) frgamez@ucm.es

Source: Journal of Chemical Physics. 12/14/2023, Vol. 159 Issue 22, p1-16. 16p.

Subject Terms: *AMMONIUM nitrate, *NITRATES, *AMMONIUM, *IONS, *CHEMICAL species

Thermodynamics of two-dimensional molecular fluids: Discrete perturbation theory and Monte Carlo simulations

Authors: Gámez, Francisco, Rodríguez-Almeida, Lucas F., Trejos, Víctor M.

Source: In Journal of Molecular Liquids 15 February 2020 300

Monte Carlo simulations and perturbation theory for highly correlated fluids: The Lennard-Jones core softened potential case

Authors: Trejos, Víctor M., Gámez, Francisco, Torres-Carbajal, Alexis, Martínez-Borquez, Alejandro ^*

Source: In Journal of Molecular Liquids 1 February 2020 299

Thermodynamic and transport properties of triangular-well fluids from molecular dynamics.

Authors: Trejos, Víctor M.¹ (AUTHOR) vtrejos@izt.uam.mx, Robles-Ruiz, Erick A.² (AUTHOR), Torres-Carbajal, Alexis³ (AUTHOR)

Source: Molecular Physics. Oct2024, Vol. 122 Issue 19/20, p1-15. 15p.

Subject Terms: *THERMODYNAMICS, *MOLECULAR dynamics, *PROPERTIES of fluids, *DIFFUSION coefficients, *PERTURBATION theory

APTES functionalization in SBA-15: the effect on SO2 capture and detection applications.

Authors: Obeso, Juan L., López Cervantes, Valeria B., Flores, Catalina V., García-Carvajal, Celene, Garduño-Albino, Carlos E., Peralta, Ricardo A., Trejos, Víctor M., Huerta Arcos, L., Ibarra, Ilich A., Solis-Ibarra, Diego, Cordero-Sánchez, Salomón, Portillo-Vélez, Nora S., Esparza-Schulz, J. Marcos

Source: Dalton Transactions: An International Journal of Inorganic Chemistry; 8/7/2024, Vol. 53 Issue 29, p12208-12214, 7p

Subject Terms: HYDROGEN bonding interactions, AIR pollutants, ENERGY transfer

Statistical fluid theory for systems of variable range interacting via triangular-well pair potential

Authors: Trejos, Víctor M., Martínez, Alejandro, Valadez-Pérez, Néstor E.

Source: In Journal of Molecular Liquids 1 September 2018 265:337-346

On the phase behavior of model fluids with square-well attraction in slit-like pores. Density functional approach

Authors: Trejos, Víctor M., Sokołowski, Stefan, Pizio, Orest

Source: Fluid phase equilibria. 483:92-100

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100074273771.0x000001&indx=1&recIds=ETOCvdc_100074273771.0x000001

On the theoretical description of the liquid-vapor coexistence of water-like models with square-well attraction and site-site chemical association

Authors: Trejos, Víctor M., Pizio, Orest, Sokolowski, Stefan

Source: Fluid phase equilibria. 473:145-153

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100110610931.0x000001&indx=1&recIds=ETOCvdc_100110610931.0x000001

Semiclassical SAFT-VR-2D modeling of adsorption selectivities for binary mixtures of hydrogen and methane adsorbed onto MOFs

Authors: Trejos, Víctor M., Martínez, Alejandro, Gil-Villegas, Alejandro

Source: Fluid phase equilibria. 462:153-171

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100055486809.0x000001&indx=1&recIds=ETOCvdc_100055486809.0x000001

Predicting adsorption isotherms for methanol and water onto different surfaces using the SAFT-VR-2D approach and molecular simulation

Authors: Martínez, Alejandro, Trejos, Víctor M., Gil-Villegas, Alejandro

Source: Fluid phase equilibria. 449:207-216

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100063478186.0x000001&indx=1&recIds=ETOCvdc_100063478186.0x000001

On the solvation force of water-like fluid models with square-well attraction and site–site association in slit-like pores: density functional approach

Authors: Trejos, Víctor M., Sokołowski, Stefan, Pizio, Orest

Source: Molecular physics. 118(4)

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100099678683.0x000001&indx=1&recIds=ETOCvdc_100099678683.0x000001

On the interdigitation of molecular brushes and solvation force upon adsorption of water in slit-like pores with grafted chains. Density functional approach.

Authors: Trejos, Víctor M.¹ (AUTHOR), Pizio, Orest² (AUTHOR) oapizio@gmail.com, Sokołowski, Stefan³ (AUTHOR)

Source: Journal of Chemical Physics. 8/14/2019, Vol. 151 Issue 6, pN.PAG-N.PAG. 13p. 10 Graphs.

Subject Terms: *PORE water, *ADSORPTION (Chemistry), *BROOMS & brushes, *PHASE transitions, *DENSITY, *PORE size distribution, *SOLVATION

Theoretical modelling of adsorption of hydrogen onto graphene, MOFs and other carbon-based substrates

Authors: Trejos, Víctor M., Becerra, Mario, Figueroa-Gerstenmaier, Susana, Gil-Villegas, Alejandro

Source: Molecular physics. 112(17):2330-2338

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100037951947.0x000001&indx=1&recIds=ETOCvdc_100037951947.0x000001