相关论文: Predicting Ion Sequestration in Charged Polymers w…
This work outlines the foundations for being able to do a first-principle study of the adsorption process using the steepest-entropy-ascent quantum thermodynamic (SEAQT) framework, a framework able to predict the unique non-equilibrium path…
Steepest-entropy-ascent quantum thermodynamics, or SEAQT, is a unified approach of quantum mechanics and thermodynamics that avoids many of the inconsistencies that can arise between the two theories. Given a set of energy levels, i.e.,…
The Replica Exchange Wang-Landau Method is used to estimate the energy landscape of a polymer composed of a simple hydrophobic and polar sequence using the HP protein model. Calculations of state transitions between the energy levels of the…
A Potts model and the Replica Exchange Wang-Landau algorithm are used to construct an energy landscape for a crystalline solid containing surfaces and grain boundaries. The energy landscape is applied to an equation of motion from the…
Steepest-Entropy-Ascent Quantum Thermodynamics (SEAQT) provides a general framework for the description of non-equilibrium phenomena at any level, particularly the atomistic one. This theory and its dynamical postulate are used here to…
The decomposition kinetics of a solid-solution into separate phases are analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. This equation and the steepest-entropy-ascent quantum…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework is utilized to study the effects of temperature on polymer brushes. The brushes are represented by a discrete energy spectrum and energy degeneracies obtained through the…
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework was used to calculate the stability of a collection of point defects in 2D PtSe$_2$ and predict the kinetics with which defects rearrange during thermal annealing. The…
By suitable reformulations, we review the mathematical frameworks of six different approaches to the description of non-equilibrium dynamics with the purpose to set up a unified formulation of the Maximum Entropy Production (MEP) principle…
The influence of the chain degree of ionization on the adsorption of weak polyelectrolytes on neutral and on oppositely and likely charged surfaces is investigated for the first time, by means of Monte Carlo simulations with the mesoscopic…
In this study, we propose a theoretical framework to investigate the interactions between flexible polymer chains, specifically polyelectrolytes (PEs). By calculating the system's free energy while considering position-dependent mutual…
This paper presents a nonequilibrium, first-principles, thermodynamic-ensemble based model for the relaxation process of interacting non-equilibrium systems. This model is formulated using steepest-entropy-ascent quantum thermodynamics…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
Steepest-entropy-ascent quantum thermodynamics (SEAQT) is an intriguing approach that describes equilibrium and dynamic processes in a self-consistent way. The applicability is limited to mainly gas phases because of a complex…
As has been shown elsewhere, a reasonable model of the loss of entanglement or correlation that occurs in quantum computations is one which assumes that they can effectively be predicted by a framework that presupposes the presence of…
By suitable reformulations, we cast the mathematical frameworks of several well-known different approaches to the description of non-equilibrium dynamics into a unified formulation, which extends to such frameworks the concept of Steepest…
Accurate characterization of entropy plays a pivotal role in capturing reversible and irreversible heating in supercapacitors during charging/discharging cycles. However, numerical methods that can faithfully capture entropy variation in…
Molecular dynamics simulations have been used extensively to determine equilibrium properties of the electrode-electrolyte interface in supercapacitors held at various potentials. While such studies are essential to understand and optimize…
We present an experimental method for the characterization of the kinetic energies of ions confined in a 22-pole radio frequency trap by inducing a small potential barrier using the surrounding ring electrodes, allowing the selective…