相关论文: Predicting Ion Sequestration in Charged Polymers w…
Studies of the thermodynamics of complex coacervation of pairs of symmetric, strongly ionizable, oppositely charged polyelectrolyte chains are abundant. To generalize such understanding to asymmetric chain lengths and variable ionizability…
The principal paradigm for determining the thermoelectric properties of materials is based on the Boltzmann transport equations (BTEs) or Landauer equivalent. These equations depend on the electron and phonon density of states (e-DOS and…
We consider a linear array of trapped ions subjected to local parametric modulation of the trapping potential and continuous laser cooling. In our model, the phase of the parametric modulation varies linearly along the array, breaking…
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…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
The detections of atomic hydrogen, heavy atoms and ions surrounding the extrasolar giant planet (EGP) HD209458b constrain the composition, temperature and density profiles in its upper atmosphere. Thus the observations provide guidance for…
The quantum Mpemba effect is a phenomenon characterized by an exponential relaxation from a non-equililbrium state to a steady state. This effect was predicted with an analysis of the Liouvillian superoperator and experimentally…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
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…
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…
Atmospheric systems incorporating thermal dynamics must be stable with respect to both energy and entropy. While energy conservation can be enforced via the preservation of the skew-symmetric structure of the Hamiltonian form of the…
Understanding electron energy dynamics in low-temperature plasmas such as capacitively coupled plasmas (CCPs), including energy absorption, conversion, transport, and dissipation, is essential for interpreting discharge physics and process…
This paper presents an updated framework for studying the ionizing conditions and elemental abundances of photoionized, metal-enriched quasar absorption systems. The standard assumption of ionization equilibrium invoked in absorption line…
Proton transport property is studied by modelling the intermolecular pair correlation functions of the proton ion with the electrode and the electrolyte of a polymer electrolyte fuel cell (PEMFC) by using Materials-Studio and then applying…
We studied the adsorption of a charged protein onto an oppositely charged membrane, composed of mobile phospholipids of differing valence, using a statistical-thermodynamical approach. A two-block model was employed, one block corresponding…
The selection of an equilibrium state by maximising the entropy of a system, subject to certain constraints, is often powerfully motivated as an exercise in logical inference, a procedure where conclusions are reached on the basis of…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
Fluid dynamics accompanies with the entropy production thus increases the local temperature, which plays an important role in charged systems such as the ion channel in biological environment and electrodiffusion in capacitors/batteries. In…
Accurate prediction of hydrogen sorption in fine-grained geological materials is essential for evaluating underground hydrogen storage capacity, assessing caprock integrity, and characterizing hydrogen migration in subsurface energy…
Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…