Related papers: Quasi-Chemical Theory and Implicit Solvent Models …
In this paper, an improved quasi-particle model is presented. Unlike the previous approach of establishing quasi-particle model, we introduce a classical background field (it is allowed to depend on the temperature) to deal with the…
Quantum hydrodynamic theory (QHT) can describe some of the characteristic features of quantum electron dynamics that appear in metallic nanostructures, such as spatial nonlocality, electron spill-out, and quantum tunneling. Furthermore,…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
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…
Understanding the behavior of biomolecules such as proteins requires understanding the critical influence of the surrounding fluid (solvent) environment--water with mobile salt ions such as sodium. Unfortunately, for many studies, fully…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
A novel formulation of second-order relativistic viscous fluid dynamics based on the effective Boltzmann equation for quasi-particles with medium-dependent masses is briefly reviewed.~The evolution equations for the shear and bulk…
In traditional hydrodynamic theories for ionic fluids, conservation of the mass and linear momentum is not properly taken care of. In this paper, we develop hydrodynamic theories for a viscous, ionic fluid of $N$ ionic species enforcing…
The grand potential for open systems describes thermodynamics of fluid flows at low Mach numbers. A new system of reduced equations for the grand potential and the fluid momentum is derived from the compressible Navier-Stokes equations. The…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
This study proposes and explores a linear hydrodynamic thermo-elasticity system within mixture models, comprising fluid and solid phases, with a focus on biological tissues, particularly tumor-related phenomena. Although tumor growth is not…
The hydrodynamic equations with quantum effects are studied in this paper. First we establish the global existence of smooth solutions with small initial data and then in the second part, we establish the convergence of the solutions of the…
Quasielectrons and quasiholes in the fractional quantum Hall liquids obey fractional (including nontrivial mutual) exclusion statistics. Their statistics matrix can be determined from several possible state-counting scheme, involving…
The thermodynamic consistency of quasiparticle boson system with effective mass $m^*$ and zero chemical potential is studied. We take the quasiparticle gluon plasma model as a toy model. The failure of previous treatments based on…
We apply the semi-discrete method, c.f. \emph{N. Halidias and I.S. Stamatiou (2016), On the numerical solution of some non-linear stochastic differential equations using the semi-discrete method, Computational Methods in Applied…
This course introduces the use of semigroup methods in the solution of linear and nonlinear (quasi-linear) hyperbolic partial differential equations, with particular application to wave equations and Hermitian hyperbolic systems. Throughout…
Within the framework of Gaussian equivalent representation method a new procedure of obtaining equations of state for simple liquids is discussed in some technical details. The developed approach permits one to compute partition and…
Computational feasibility of turbulent reacting flows hinges on the reduction of large chemical kinetics systems to smaller more manageable reaction sets. Recently, several sophisticated reduction techniques have been developed but they…
Quasi-chemical theory is utilized to analyze the roles of solute polarization and size in determining the structure and thermodynamics of bulk anion hydration for the Hofmeister series Cl$^-$, Br$^-$, and I$^-$. Excellent agreement with…