Article
Thermodynamics
Elvis do A. Soares, Amaro G. Barreto Jr, Frederico W. Tavares
Summary: A self-consistent thermodynamic perturbation theory for excess Helmholtz free-energy in hard-core fluids is proposed, showing that the modified mean-field theory is a better option. This study offers a new approach to describe the thermodynamic and structural properties of hard-core fluids.
FLUID PHASE EQUILIBRIA
(2021)
Article
Polymer Science
Amin Bakhshandeh, Maximiliano Segala, Thiago Escobar Colla
Summary: The study focuses on the equilibrium conformations of linear polyelectrolytes tethered onto a spherical, oppositely charged core. It shows that at high ionic strengths swelling of the grafted polymers is dominated by ionic entropic contribution, while at low ionic concentrations a balance between electrostatic and entropic effects drives particle stretching.
Article
Physics, Fluids & Plasmas
Philipp Rehner, Thijs van Westen, Joachim Gross
Summary: In this study, a Helmholtz energy functional for systems consisting of hard heterosegmented chains is developed using hard-sphere fragments as monomers. The resulting equation of state can be used as a reference for developing statistical associating fluid theory models that accurately describe the thermodynamic properties of nonspherical molecules.
Article
Chemistry, Physical
Wenhan Jia, Isamu Kusaka
Summary: Using a version of dynamical density functional theory, a microscopic structure of hard-sphere fluids in the presence of a temperature gradient was explored. The assumption of local equilibrium was found to predict density profiles accurately even under a large temperature gradient. Oscillatory density profiles indicating particle layering were observed in bulk and in confinement, with theoretical predictions exaggerating the amplitude of oscillation in cases with sharp temperature changes over small distances.
Article
Chemistry, Physical
S. M. Tschopp, J. M. Brader
Summary: Researchers have developed a superadiabatic dynamical density functional theory for describing inhomogeneous fluids out-of-equilibrium. By incorporating the dynamics of the inhomogeneous two-body correlation functions, they obtained superadiabatic forces directly from the microscopic interparticle interactions. The theory showed improved accuracy and agreement with simulation data compared to standard approaches.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Engineering, Environmental
Liujing Cui, Yu Liu, Honglai Liu
Summary: Selective adsorption in nanopores is a significant research topic. Recent experiments have observed interesting phenomena, which can be explained by classical density functional theory. The coupling mechanism between hard spheres and electrostatic interactions plays a dominant role in this process.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Physical
Orest Pizio, Stefan Sokolowski
Summary: The wetting phase diagrams for model systems consisting of water and chemically modified graphite surfaces with grafted chain molecules were explored using the density functional approach. The topology of the phase diagram was found to depend on the amount and length of grafted chains.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
C. Z. Qiao, S. L. Zhao, W. Dong
Summary: The success of scaled particle theory lies in its incorporation of the physical idea of accounting for the work needed to insert a particle into a liquid. An augmented scaled particle theory has been developed by adding high-order curvature terms, allowing for improved thermodynamic properties of hard disk fluids.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Physics, Multidisciplinary
Sergio Contreras, Alejandro Gil-Villegas
Summary: Computer simulations and theoretical results of N Quantum Hard Spheres (QHS) particles show that analytical results can be provided for extreme and maximum confinement based on an extension of the Helmholtz free energies for classical systems.
Article
Chemistry, Physical
V. M. Sermoud, G. D. Barbosa, E. A. Soares, A. G. Barreto, F. W. Tavares
Summary: New numerical methods are proposed in this study to accelerate the search for equilibrium density distributions of confined fluids using DFT, even in systems within the hysteresis region of a sorption isotherm. The use of PC-SAFT-DFT to describe different types of confined fluids demonstrates the convenience of this methodology in describing phase diagrams of confined fluids.
ADSORPTION-JOURNAL OF THE INTERNATIONAL ADSORPTION SOCIETY
(2021)
Review
Materials Science, Multidisciplinary
Xiaobin Liao, Ruihu Lu, Lixue Xia, Qian Liu, Huan Wang, Kristin Zhao, Zhaoyang Wang, Yan Zhao
Summary: This article discusses the potential of producing fuels and high-value chemicals through electrochemical conversion processes and highlights the importance of catalysts in advanced energy conversion technologies. It also explores the progress of Density Functional Theory (DFT) as a computational tool and the key descriptors and analysis tools for evaluating electrocatalytic performances.
ENERGY & ENVIRONMENTAL MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
James Nelson, Rajarshi Tiwari, Stefano Sanvito
Summary: The study presents a machine-learning density-functional theory applicable to the spinless Hubbard model in one dimension, establishing relationships between site occupation and total energy or Helmholtz free energy at both zero and finite temperatures. The resulting functionals are semilocal and independent of system size, constructed through neural networks over exact data for small systems. Neural networks are also defined for finite-temperature thermodynamic quantities, providing access to properties of many-body systems at finite temperatures in the thermodynamic limit.
Article
Physics, Fluids & Plasmas
Benaoumeur Bakhti, Gerhard Muller
Summary: The paper introduces a method for studying equilibrium properties of interacting fluids in arbitrary external fields, exact in one dimension and approximations in higher dimensions, applicable to systems with hard-core repulsion and additional interactions of limited range. The method can handle both homogeneous and inhomogeneous environments, deriving equations for pair distribution functions with solutions to be numerically evaluated, and providing analytic solutions for special cases for the entropy and free energy functionals. In one-dimensional systems, the approach can yield analytic solutions and reproduce exact results obtained from different methods.
Article
Chemistry, Physical
Fabian Glatzel, Mathijs Janssen, Andreas Haertel
Summary: Modern technologies for energy storage and conversion involve screening electric charge on porous electrodes by ions in electrolytes. The electric double layer (EDL) has complex interactions with electrolyte temperature. Experimental and theoretical studies show that steric ion interactions and entropic contributions play key roles in reversible heat transfer, while parameters like pore size and salt concentration significantly impact heat conversion.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Review
Physics, Multidisciplinary
S. A. Hosseini, I. V. Karlin
Summary: This contribution provides a comprehensive overview of lattice Boltzmann models for non-ideal fluids, covering both the theoretical concepts at kinetic and macroscopic levels and the practical aspects of numerical nature. The article discusses the elements of kinetic theory of ideal gases, the lattice Boltzmann method for ideal gases, and its extension to non-ideal fluids. It also presents different lattice Boltzmann based models for non-ideal fluids, addresses well-known issues and artifacts, and briefly discusses recent applications and extensions towards non-isothermal and multi-component flows.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
(2023)