相关论文: Entropy-Driven Microstructure Evolution Predicted …
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
Step meandering during growth of gallium nitride (0001) surface is studied using kinetic Monte Carlo method. Simulated growth process, conducted in N-rich conditions are therefore controlled by Ga atoms surface diffusion. The model employs…
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 present a novel picture of a non isothermal solidification process starting from a molecular level, where the microscopic origin of the basic mechanisms and of the instabilities characterizing the approach to equilibrium is rendered more…
The Third Law of Thermodynamics states that the entropy of any system in equilibrium has to vanish at absolute zero temperature. At nonzero temperatures, on the other hand, matter is expected to accumulate entropy near a quantum critical…
The Steepest Entropy Ascent (SEA) ansatz, recently recognized as the fourth law of thermodynamics, governs the irreversible evolution of a system from a non-equilibrium state toward a unique maximum-entropy equilibrium. SEA builds upon the…
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…
A complete understanding of the precipitous onset of slow dynamics in systems such as supercooled liquids requires making direct connections between dynamics and the underlying potential energy landscape. With the aid of a switch in…
We first discuss the geometrical construction and the main mathematical features of the maximum-entropy-production/steepest-entropy-ascent nonlinear evolution equation proposed long ago by this author in the framework of a fully quantum…
It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Bouchaud and…
How useful it is to think about the potential energy landscape of a complex many-body system depends in large measure on how direct the connection is to the system's dynamics. In this paper we show that, within what we call the potential…
The tendency of irreversible processes to generate entropy is the ultimate driving force for the evolution of nature. In engineering, entropy production is often used as a measure of usable energy losses. In this study we show that the…
This paper presents a nonequilibrium thermodynamic model for the relaxation of a local, isolated system in nonequilibrium using the principle of steepest entropy ascent (SEA), which can be expressed as a variational principle in…
Self-organization creates new order and shifts sub-boundaries while reorganizing energy and entropy within a control volume. This article examines pathway selection and tests whether maximizing the entropy generation rate can forecast…
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,…
Exploring molecular energy landscapes and identifying ground-state conformations are central challenges in computational chemistry. However, generating diverse low-energy conformers from molecular graphs remains expensive with traditional…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Soft porous crystals are flexible metal-organic frameworks that respond to physical stimuli such as temperature, pressure, and gas adsorption by large changes in their structure and unit cell volume. While they have attracted a lot of…
Recently, some of us developed a novel model glass-forming liquid with k extra interactions with pseudo neighbours to each liquid particle over and above the regular interactions with its neighbours. Analysis of the structure and dynamics…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…