Related papers: Configurational space continuity and free energy c…
A unified treatment for the existence of free energy in several random energy models is presented. If the sequence of distributions associated with the particle systems obeys a large deviation principle, then the free energy exists almost…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
Pathways that describe the optimal evolution of energy systems across multiple decades are important in energy system research and policy literature, with net-zero and similar climate policies being common drivers behind them. While there…
We study special systems with infinitely many degrees of freedom with regard to dynamical evolution and fulfillment of constraint conditions. Attention is focused on establishing a meaningful functional framework, and for that purpose,…
Optimal structure of proteins is described by linear stochastic differential equation with mean decrease of free energy and volatility. Structure determining strategy is given by a twin of stochastic variables for which empirical conditions…
Most methods for estimating configurational entropy from molecular simulation data yield upper limits except for harmonic systems where they are exact. Problems arise at diffusive systems and the presence of conformational transitions.…
This work extends the results of the recently developed theory of a rather complete thermodynamic formalism for discrete-state, continuous-time Markov processes with and without detailed balance. We aim at investigating the question that…
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…
An expression for the free energy of embryo formation is constructed and analyzed. The Gibbs dividing surfaces method is used to attain a coincidence between Laplace formula for critical embryo and integral definitions of concenterations…
Computational chemistry has become an indispensable tool for generating data and insights, pervading all branches of experimental chemistry. Its most central concept is the potential energy hypersurface, key to all chemistry and materials…
A canonical formalism and constraint analysis for discrete systems subject to a variational action principle are devised. The formalism is equivalent to the covariant formulation, encompasses global and local discrete time evolution moves…
The modeling of coupled fluid transport and deformation in a porous medium is essential to predict the various geomechanical process such as CO2 sequestration, hydraulic fracturing, and so on. Current applications of interest, for instance,…
In principle, the probability of configurations, determined by the system's partition function or wave function, encapsulates essential information about phases and phase transitions. Despite the exponentially large configuration space, we…
We introduce and study a class of active matter models in which we keep track of fuel (stored energy) consumption. They are by construction, thermodynamically consistent. Using these models it is possible for us to observe and follow how…
The area of fractional calculus (FC) has been fast developing and is presently being applied in all scientific fields. Therefore, it is of key relevance to assess the present state of development and to foresee, if possible, the future…
Data preservation is a mandatory specification for any present and future experimental facility and it is a cost-effective way of doing fundamental research by exploiting unique data sets in the light of the continuously increasing…
Power system dynamic state estimation (DSE) remains an active research area. This is driven by the absence of accurate models, the increasing availability of fast-sampled, time-synchronized measurements, and the advances in the capability,…
The Free-Energy Principle (FEP) [1-3] has been adopted in a variety of ambitious proposals that aim to characterize all adaptive, sentient, and cognitive systems within a unifying framework. Judging by the amount of attention it has…
We explore the notion of spatial extent and structure, already alluded to in earlier literature, within the formulation of quantum mechanics on the noncommutative plane. Introducing the notion of average position and its measurement, we…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…