14 citations · 64 across the 9 of their papers we have counts for
9 papers
Predicting Polymer Brush Behavior in Solvents using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
Jared McDonald, Michael R. von Spakovsky, William T. Reynolds
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 en…
Predicting Non-Equilibrium Folding Behavior of Polymer Chains using the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
Jared McDonald, Michael R. von Spakovsky, William T. Reynolds
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. Calcul…
Predicting Defect Stability and Annealing Kinetics in Two-Dimensional PtSe Using Steepest Entropy Ascent Quantum Thermodynamics
Aimen Younis, Fazel Baniasadi, Michael R. von Spakovsky +1
The steepest-entropy-ascent quantum thermodynamic (SEAQT) framework was used to calculate the stability of a collection of point defects in 2D PtSe and predict the kinetics wit…
Entropy-Driven Microstructure Evolution Predicted with the Steepest-Entropy-Ascent Quantum Thermodynamic Framework
Jared McDonald, Michael R. von Spakovsky, William T. Reynolds
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…
Steepest-Entropy-Ascent Quantum Thermodynamics Models in Materials Science
Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds
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 betwe…
Kinetic Pathways of Phase Decomposition Using Steepest-Entropy-Ascent Quantum Thermodynamics Modeling. Part II: Phase Separation and Ordering
Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds
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.…
Kinetic Pathways of Phase Decomposition Using Steepest-Entropy-Ascent Quantum Thermodynamics Modeling. Part I: Continuous and Discontinuous Transformations
Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds
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 syst…
Low-temperature Atomistic Spin Relaxation and Non-equilibrium Intensive Properties Using Steepest-Entropy-Ascent Quantum-Inspired Thermodynamics Modeling
Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds
The magnetization of body-centered cubic iron at low temperatures is calculated with the steepest-entropy-ascent quantum thermodynamics (SEAQT) framework. This framework assumes th…
A Method for Predicting Nonequilibrium Thermal Expansion Using Steepest-Entropy-Ascent Quantum Thermodynamics
Ryo Yamada, Michael R. von Spakovsky, William T. Reynolds
Steepest-entropy-ascent quantum thermodynamics (SEAQT) is an intriguing approach that describes equilibrium and dynamic processes in a self-consistent way. The applicability is lim…