Related papers: From molten salts to room temperature ionic liquid…
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldable. However, the mechanisms of ferroelectric switching and…
Excess molar enthalpies, $H_{\text{m}}^{\text{E}}$, have been measured using a Tian-Calvet microcalorimeter for the systems CH$_3$(CH$_2$)$_{u-1}$OH ($u$ = 1,2,3,4,7,10) + cyclohexylamine at 298.15 K and 0.1 MPa. The…
We investigate a non-equilibrium ionization state and an electron-ion two-temperature structure of the intracluster medium (ICM) in merging galaxy clusters using a series of N-body and hydrodynamic simulations. Mergers with various sets of…
We report a detailed study of post-collision interaction (PCI) in a liquid medium. We investigate PCI for the Auger KLL electrons of solvated Cl$^-$, K$^+$ and Ca$^{2+}$. All three isoelectronic ions exhibit a very similar PCI behavior,…
We present a study on the transport and materials properties of aluminum spanning from ambient to warm dense matter conditions using a machine-learned interatomic potential (ML-IAP). Prior research has utilized ML-IAPs to simulate phenomena…
Aluminum monochloride (AlCl) has been proposed as a promising candidate for laser cooling to ultracold temperatures, and recent spectroscopy results support this prediction. It is challenging to produce large numbers of AlCl molecules…
In the present work, we have extended a weak coupling theory [A. Bakhshandeh, A. P. dos Santos and Y. Levin Phys. Rev. Lett 107, 107801 (2011)] for systems with added 1:1 electrolyte. To study the accuracy of the developed theory, we…
An equilibrated model glass-forming liquid is studied by mapping successive configurations produced by molecular dynamics simulation onto a time series of inherent structures (local minima in the potential energy). Using this ``inherent…
Room-temperature ionic liquids (RTILs) exhibit large difference between melting and boiling points. They are highly tunable thanks to numerous accessible combinations of the cation and the anion. On top of that, cations can be…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…
We use molecular dynamics simulations of a simple model to show that dispersions of slightly elongated colloidal particles with long-range dipolar interactions, like ferrofluids, can form a physical (reversible) gel at low volume fractions.…
In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…
A better understanding of interfacial mechanisms is needed to improve the performances of electrochemical devices. Yet, simulating an electrode surface at fixed electrolyte composition remains a challenge. Here we apply a finite electric…
Studies on the interactions between an alkali atom and an alkaline earth ion at low energy are important in the field of cold chemistry. In this paper we, extensively, study the structure, interactions, and dynamics of (MgCs)$^+$ molecular…
1-Alkanol + alkanenitrile systems have been studied by means of the DISQUAC, ERAS and UNIFAC (Dortmund) models. DISQUAC and ERAS parameters for the alkanol/nitrile interactions are reported. DISQUAC describes a whole set of thermodynamic…
Room Temperature Ionic Liquids (RTILs) have attracted much of the attention of the scientific community in the past decade due the their novel and highly customizable properties. Nonetheless their high viscosities pose serious limitations…
Electron transport through amorphous monatomic metallic structures generated earlier by molecular dynamics simulations is studied numerically. The interference of electronic trajectories backscattered by the structural disorder probes the…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…