Related papers: Solvation in the Large Box Limit
Molecular dynamics simulations of aqueous electrolytes generally rely on empirical force fields, combining dispersion interactions - described by a truncated Lennard-Jones (LJ) potential - and electrostatic interactions - described by a…
The lattice fluid model of the system with short range and long range Coulomb interactions is suggested. In the framework of the collective variables method, the screening of the Coulomb interactions in the bulk is considered. It is shown…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
In this paper, we investigate how much of the numerical artefacts introduced by finite system size and choice of boundary conditions can be removed by finite size scaling, for strongly-correlated systems with quasi-long-range order.…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
A level-set method is developed for numerically capturing the equilibrium solute-solvent interface that is defined by the recently proposed variational implicit solvent model (Dzubiella, Swanson, and McCammon, Phys. Rev. Lett. {\bf 104},…
The standard Poisson-Boltzmann model for molecular electrostatics assumes a sharp variation of the permittivity and salt concentration along the solute-solvent interface. The discontinuous field parameters are not only difficult…
A fluid in equilibrium in a finite volume $V$ with particle number $N$ at a density $\rho = N/V$ exceeding the onset density $\rho_f $ of freezing may exhibit phase coexistence between a crystalline nucleus and surrounding fluid. Using a…
We investigate the effects of inhomogeneities on spin entanglement in many-electron systems from an ab-initio approach. The key quantity in our approach is the local spin entanglement length, which is derived from the local concurrence of…
Systems of particles interacting via inverse-power law potentials have an invariance with respect to changes in length and temperature, implying a correspondence in the dynamics and thermodynamics between different `isomorphic' sets of…
We investigate a trapped mixture of Bose-Einstein condensates consisting of a multiple number of P species using an exactly-solvable many-body model, the $P$-species harmonic-interaction model. The solution is facilitated by utilizing a…
We prove a compactness and integral-representation theorem for sequences of families of lattice energies describing atomistic interactions defined on lattices with vanishing lattice spacing. The densities of these energies may depend on…
We present an analysis of finite-size effects in jammed packings of N soft, frictionless spheres at zero temperature. There is a 1/N correction to the discrete jump in the contact number at the transition so that jammed packings exist only…
The formalism developed in Refs.~\cite{Guo:2023ecc,Guo:2024zal,Guo:2024pvt} that relates the integrated correlation functions for a trapped system to the infinite volume scattering phase shifts through a weighted integral is further…
A method for solving the shell-model eigenproblem in a severely truncated space, spanned by properly selected correlated states obtained by partitioning the full configuration space, is proposed. The method describes in a practically exact…
Anions generally associate more favorably with the air-water interface than cations. In addition to solute size and polarizability, the intrinsic structure of the unperturbed interface has been discussed as an important contributor to this…
We generalize the concept of charge regulation of ionic solutions, and apply it to complex fluids with mobile macro-ions having internal non-electrostatic degrees of freedom. The suggested framework provides a convenient tool for…
In this thesis we study the lateral electrostatic interaction between a pair of non-identical, moderately charged colloidal particles trapped at an electrolyte interface in the limit of short inter-particle separations. Using a simplified…
Finite, bound, many-body systems, where the interaction operator, $V=\sum v_{ij}$, is local and happens to strongly dominate the kinetic energy operator, $T=\sum t_i$, display a classical limit from diagonalizing $V$ alone, hence a clear…
Motivated by the novel electronic behaviors seen in transition metal oxides, we look for physical insight into disordered, strongly-correlated systems by exploring the atomic limit. In recent work, the atomic limit has provided a useful…