Exploring the multiple solutions of the classical density functional theory using metadynamics based method

Autor:	Elvis do Amaral Soares, Amaro Gomes Barreto, V.M. Sermoud, Gabriel D. Barbosa, Frederico W. Tavares
Rok vydání:	2021
Předmět:	Grand potential Physics Chain (algebraic topology) Simple (abstract algebra) General Chemical Engineering Numerical analysis Convergence (routing) Metadynamics Density functional theory Surfaces and Interfaces General Chemistry Statistical physics Phase diagram
Zdroj:	Adsorption. 27:1023-1034
ISSN:	1572-8757 0929-5607
Popis:	The density functional theory (DFT) has been applied to describe confined fluids with great success in the literature. However, the usual numerical methods to solve the Euler–Lagrange equations of the grand potential functional are inefficient, finding local minimum and making the convergence very costly for systems with high complexity. Therefore, we present new numerical methods to accelerate the search of equilibrium density distributions of confined fluids, making it possible to find the DFT solutions directly, even when the system is inside the hysteresis region (more than one local minimum) of a sorption isotherm. Here, we use the PC-SAFT-DFT to describe the confinement of simple molecules, molecules with chain effects, and mixtures. We show that the present methodology is convenient to describe the phase diagrams of confined fluids.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::53bcc6f8f5bb63c3a5a4be50a1c09568 https://doi.org/10.1007/s10450-021-00327-7 Zobrazit plný text záznamu Full text from SpringerLink