Related papers: Sodium Chloride, NaCl/{\epsilon} : New Force Field
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…
The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is…
We re-calculate electron yields and stopping power of protons colliding with surfaces of NaCl-type insulators. In this article, the projectile is considered to move taking into account the static and polarization potentials with all the…
The relative importance of micelle solubilization and Krafft temperature on the appraisal of the flocculation rate is studied using a dodecane-in-water nanoemulsion as a model system. In 0.5 mM solutions of sodium dodecylsulfate (SDS),…
Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…
Graphite is a ubiquitous electrode material with particular promise for use in e.g., energy storage and desalination devices, but very little is known about the properties of the graphite-electrolyte double layer at technologically relevant…
Thermal behaviors of hydroxypropyl cellulose dilute aqueous solutions with impurities of Group~I alkali metal ions (Li, Na, K, Rb and Cs chlorides) has been studied by means of static and dynamic light scattering measurements. From the…
Highly concentrated aqueous lithium chloride solutions were investigated by classical molecular dynamics (MD) and reverse Monte Carlo (RMC) simulations. At first MD calculations were carried out applying twenty-nine combinations of…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The description of forces across confined complex fluids still holds many challenges due to the possible overlap of different contributions. Here, an attempt is made to untangle the interaction between charged surfaces across nanoparticle…
The identification of new materials with superconducting properties is the pursuit in the realm of superconductivity research. Here, excitedly, we show that the simplest salt daily used can be made a superconductor at normal pressure only…
To gain some insight into electrochemical activity of dielectric colloids of technical and biomedical interest we investigate a model of dielectric nanosolution whose micro-constitution is dominated by dipolarions -- positively and…
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
Surfaces are able to control physical-chemical processes in multi-component solution systems and, as such, find application in a wide range of technological devices. Understanding the structure, dynamics and thermodynamics of non-ideal…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
An empirical model of the concentration dependence of the excess Gibbs free energy Gex for saline solutions is proposed. Our simple analytical form of Gex allows obtaining equations of state of saline solutions equally precise in the whole…
We study the variation of the dielectric response of a dielectric liquid (e.g. water) when a salt is added to the solution. Employing field-theoretical methods we expand the Gibbs free-energy to first order in a loop expansion and calculate…
We present the coupling of two frameworks -- the pseudo-open boundary simulation method known as constant potential Molecular Dynamics simulations (C$\mu$MD), combined with QMMD calculations -- to describe the properties of graphene…
K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl2 molecules held together by van der Waals forces, and (iii) an archetypal ionic…