相关论文: Linear free energy relationships in electrostatic …
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
Jarzynski's equality [1] allows us to investigate free energy landscapes (FELs) by constructing distributions of work performed on a system from an initial ensemble of states to final states. This work is experimentally measured by…
Motivated by the possibility of electrochemical control of phase separation, a variational theory of thermodynamic stability is developed for driven reactive mixtures, based on a nonlinear generalization of the Cahn-Hilliard and Allen-Cahn…
This study address the computational determination of catalytic reaction rates by moving beyond traditional Transition State Theory (TST), addressing its limitations in complex systems. The Hill relation framework, integrated with Adaptive…
We briefly review some equilibrium and nonequilibrium properties of systems with long-range interactions. Such systems, which are characterized by a potential that weakly decays at large distances, have striking properties at equilibrium,…
We formulate a non-relativistic quantum field theory to model interactions between quantized electromagnetic fields and localized charge-current distributions. The electronic degrees of freedom are encoded in microscopic polarization and…
We study the interactions of a possibly dense and/or quantum degenerate gas with driving light. Both the atoms and the electromagnetic fields are represented by quantum fields throughout the analysis. We introduce a field theory version of…
We show that isotope-exchange reactions between ground-state alkali-metal, alkaline-earth-metal, and lanthanide heteronuclear dimers consisting of two isotopes of the same atom are exothermic with an energy change in the range of…
Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic…
By deriving the 3/2 dimensional Hamiltonian equations for electrons in the intense laser radiation and quasi-static transverse electric and longitudinal magnetic fields, the electron heating mechanisms are examined both for low harmonic…
The ground-state behavior of the symmetric electron-electron and electron-hole bilayers is studied by including dynamic correlation effects within the quantum version of Singwi, Tosi, Land, and Sjolander (qSTLS) theory. The static…
Lithium-ion batteries rely on particulate porous electrodes to realize high performance, especially the fast-charging capability. To minimize the particle-wise reaction heterogeneities that may lead to local hot spots, deeper understandings…
The free energy between a static quark and an antiquark is studied by using the color-singlet Polyakov-line correlation at finite temperature in lattice QCD with 2+1 flavors of improved Wilson quarks. From the simulations on $32^3 \times…
In this work, we establish a general theory of phase transitions and quantum entanglement in the equilibrium state at arbitrary temperatures. First, we derived a set of universal functional relations between the matrix elements of two-body…
A method for calculating the short-range order part of the free energy of order-disorder systems is proposed. The method is based on the apllication of the cumulant expansion to the exact configurational entropy. Second-order correlation…
We present a method to explore the free energy landscapes of chemical reactions with post-transition-state bifurcations using an enhanced sampling method based on well-tempered metadynamics. Obviating the need for computationally expensive…
Linear response methods applied to electron systems often display a level of accuracy which is notable when viewed in terms of the strengths of perturbing interactions. Neglect of higher response terms is in fact justifiable in many cases…
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the underlying forces. We present a simple linear-response model of…
This study considers electronic transitions within donor-acceptor complexes dissolved in media with macroscopic polarization. The change of the polarizability of the donor-acceptor complex in the course of electronic transition couples to…
A nonlinear response theory is developed and applied to electrostatic interactions between spherical macroions, screened by surrounding microions, in charge-stabilized colloidal suspensions. The theory describes leading-order nonlinear…