相关论文: Ion pairing in model electrolytes: A study via thr…
A new approach to modelling the behaviour of simple fluids is presented. Starting from the usual expression of the partition function of N molecules, a Fourier transformation is performed. It is argued that the N(N-1)/2 dynamical variables…
Using detailed exact results on pair-correlation functions of Z-invariant Ising models, we can write and run algorithms of polynomial complexity to obtain wavevector-dependent susceptibilities for a variety of Ising systems. Reviewing…
Representing polyether-salt systems by chains of interacting coordination shells, defined by the cation and by its nearest ligands, we derive the interaction potential between closest shells -- the inter-shells potential -- in terms of…
Cyclometalled Ir(III) compounds are the preferred choice as organic emitters in Organic Light Emitting Diodes. In practice, the presence of the transition metals surrounded by carefully designed ligands allows the fine tuning of the…
Lithium salts with low coordinating anions like bis(trifluoromethanesulfonyl)imide (TFSI) have been the state-of-the-art for PEO-based 'dry' polymer electrolytes for three decades. Plasticizing PEO with TFSI-based ionic liquids (ILs) to…
Recently the reversible heat production during the electric double layer (EDL) buildup in a sodium chloride solution was measured experimentally [Janssen et al., Phys. Rev. Lett. 119, 166002 (2017)] and matched with theoretical predictions…
In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the Fluctuating Immersed Boundary (FIB) approach that treats a solute as discrete Lagrangian particles that…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
A simple "trick" is proposed, which allows to perform exactly the site-averaging procedure required when developing integral equation theories of interaction site models of macromolecular fluids. It shows that no approximation is involved…
The microphysical, kinetic properties of astrophysical plasmas near accreting compact objects are still poorly understood. For instance, in modern general-relativistic magnetohydrodynamic simulations, the relation between the temperature of…
We show that atoms in tilted optical superlattices provide a platform for exploring coupled spin chains of forms that are not present in other systems. In particular, using a period-2 superlattice in 1D, we show that coupled Ising spin…
We re-examine the self-phoresis of a particle that releases(removes) pairs of ions into(from) the electrolyte solution. We show analytically that in the linear regime the mathematical description of this system maps onto that of the…
We study the onset of electron heating in intense laser-solid interactions and its impact on the spectral quality of radiation pressure accelerated ions in both hole boring and light sail regimes. Two- and three-dimensional particle-in-cell…
Edge-localized-mode (ELM) filaments are crucial for cross-field transport at the tokamak edge; yet, their dynamics are often analyzed using the cold-ion approximation, despite experimental data indicating that Ti~Te . This study employs a…
We investigate a particular two-point function of the $n$-copy Ising model. That is, the correlation function $\vev{\E(r)\T(0)}$ involving the energy field and the branch-point twist field. The latter is associated to the symmetry of the…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
A model of an electron-beam-plasma system is introduced to model the electrical breakdown physics of low-pressure nitrogen irradiated by an intense pulsed electron beam. The rapidly rising beam current induces an electric field which drives…
A precise understanding of solvation is essential for rational search and design of electrolytes that can meet performance demands in Li-ion and beyond Li-ion batteries. In the context of Li-O$_2$ batteries, ion pairing is decisive in…
Topological semimetals are a class of many-body systems exhibiting novel macroscopic quantum phenomena at the interplay between high energy and condensed matter physics. They display a topological quantum phase transition (TQPT) which…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…