Related papers: Bond-counting potentials -- A classical many-body …
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
We present an intuitive and general analytical approximation estimating the energy of covalent single and double bonds between participating atoms in terms of their respective nuclear charges with just three parameters, $[{E_\text{AB}…
This article embraces a theoretical description of the first order phase transition in liquid metals with application of a cell fluid model. The results are obtained through calculation of the grand partition function without usage of…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. The discussed interface potential drop is a…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
A model for the bonding of hypervalent molecules containing sulfur is presented using generalized valence bond wavefunctions. To delineate the model from more commonly used DFT and delocalized wavefunctions, we present detailed comparisons…
We suggest a simple model to describe polyamorphism in single-component fluids using a maximum-valence approach. The model contains three types of interactions: i) atoms attract each other by van der Waals forces that generate a liquid-gas…
We investigate the characteristics of two dimensional melting in simple atomic systems via isobaric-isothermal ($NPT$) and isochoric-isothermal ($NVT$) molecular dynamics simulations with special focus on the effect of the range of the…
A quantum many-body model is presented with features similar to those of certain particle detectors. The energy spectrum contains a single metastable 'ready'-state and macroscopically-distinct 'pointer' states. Measurements do not pose…
Any interface boundary in an equilibrium system of Coulomb particles is accompanied by the existence of a finite difference in the average electrostatic potential through this boundary. This interface potential drop is a thermodynamic…
We explore the zero-temperature behavior of an assembly of bosons interacting through a zero-range, attractive potential. Because the two-body interaction admits a bound state, the many-body model is best described by a Hamiltonian that…
Equilibrium phase transitions usually emerge from the microscopic behavior of many-body systems and are associated to interesting phenomena such as the generation of long-range order and spontaneous symmetry breaking. They can be defined…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Recently, maximal valence model has been proposed to model liquid-liquid phase transition induced by polymerization in sulfur. In this paper we present a simple generic model to describe liquid polyamorphism in single-component fluids using…
This report deals with phase transition in Bond Fluctuation Model (BFM) of a linear homo polymer on a two dimensional square lattice. Each monomer occupies a unit cell of four lattice sites. The condition that a lattice site can at best be…
We present molecular dynamics simulations on the structural relaxation of a simple bead-spring model for polymer blends. The introduction of a different monomer size induces a large time scale separation for the dynamics of the two…
We present methods for generating computationally simple parameter-free pair potentials useful for solids, liquids and plasma at arbitrary temperatures. They successfully treat warm-dense matter (WDM) systems like carbon or silicon with…
Motivated by the physics of coherently coupled, ultracold atom-molecule mixtures, we investigate a classical model possessing the same symmetry -- namely a $U(1)\times \mathbb{Z}_2$ symmetry, associated with the mass conservation in the…
In this chapter we will present the one-dimensional (1d) quantum degenerate Bose gas (1d superfluid) as a testbed to experimentally illustrate some of the key aspects of quantum thermodynamics. Hard-core bosons in one-dimension are…