Related papers: Predicting Non-Equilibrium Folding Behavior of Pol…
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…
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…
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…
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.,…
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…
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…
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…
The HP model of protein folding, where the chain exists in a free medium, is investigated using a parallel Monte Carlo scheme based upon Wang-Landau sampling. Expanding on the work of Wust and Landau by introducing a lesser known replica…
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…
The steepest-entropy-ascent quantum thermodynamic framework is used to investigate the effectiveness of multi-chain polyethyleneimine-methylenephosphonic acid in sequestering rare-earth ions (Eu$^{+3}$) from aqueous solutions. The framework…
A formal development of the hypoequilibrium (HE) state concept within the Steepest-Entropy-Ascent Quantum Thermodynamics (SEAQT) framework is presented, emphasizing its rigorous mathematical formulation. Using a general decomposition of the…
Coarse-grained (lattice-) models have a long tradition in aiding efforts to decipher the physical or biological complexity of proteins. Despite the simplicity of these models, however, numerical simulations are often computationally very…
We show that Wang-Landau sampling, combined with suitable Monte Carlo trial moves, provides a powerful method for both the ground state search and the determination of the density of states for the hydrophobic-polar (HP) protein model and…
A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…
We consider the steepest entropy ascent (SEA) ansatz to describe the non-linear thermodynamic evolution of a quantum system. Recently this principle has been dubbed the fourth law of thermodynamics (Beretta Gian Paolo. 2020 The fourth law…
The understanding, and even the description of protein folding is impeded by the complexity of the process. Much of this complexity can be described and understood by taking a statistical approach to the energetics of protein conformation,…
This work presents an analysis of the evolution of perturbed Bell diagonal states using the equation of motion of steepest-entropy-ascent quantum thermodynamics (SEAQT), the Lindblad equation, and various measures of loss of entanglement.…
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…
Energetic correlations due to polymeric constraints and the locality of interactions, in conjunction with the apriori specification of the existence of a particularly low energy state, provides a method of introducing the aspect of minimal…
A geometric analysis of the global properties of the energy landscape of a minimalistic model of a polypeptide is presented, which is based on the relation between dynamical trajectories and geodesics of a suitable manifold, whose metric is…