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Based on classical molecular dynamics simulations, we discuss the impact of Coulombic interactions on a comprehensive set of properties of room temperature ionic liquids (RTILs) containing 1,3 dimethylimidazolium (MMIM+), N butylpyridinium…
A nanocomposite film containing highly polarizable inclusions in a fluid background is explored when an external electric field is applied perpendicular to the planar film. For small electric fields, the induced dipole moments of the…
We have studied the dependence of metal oxide properties in molecular dynamics (MD) simulations on the polarizability of oxygen ions. We present studies of both liquid and crystalline structures of silica (SiO2), magnesia (MgO) and alumina…
Accurate values of electric dipole (E1) amplitudes along with their uncertainties for a number of transitions among low-lying states of Mg$^+$, Ca$^+$, Sr$^+$, and Ba$^+$ are listed by carrying out calculations using a relativistic…
We report a new technique to determine the van der Waals coeffcients of lithium (Li) atoms based on the relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole…
We propose a thermodynamically consistent phase-field model for the flow of a mixture of two different viscous incompressible fluids of equal density in a bounded domain. We prove the well-posedness of local-in-time strong solutions by…
This study investigates the interfacial tension, fluid mobility, and crystallization behavior of various saline and additive-modified solutions in a microfluidic chip environment, simulating pore-scale processes during CO2 injection. The…
A new scenario of thermalization process of the adsorbate attached at solid surfaces is proposed. The scenario is based on existence of electric dipole layer in which the electron wavefunctions extend over the positive ions. Thus the strong…
The adsorption of anions from aqueous solution on the air/water interface controls important heterogeneous chemistry in the atmosphere and is thought to have similar physics to anion adsorption at hydrophobic interfaces more generally.…
Directional solidification of water-based solutions has emerged as a versatile technique for templating hierarchical porous materials. However, the underlying mechanisms of pattern formation remain incompletely understood. In this work, we…
Accurate {\it ab initio} calculations have been carried out to study the valence electron removal energies and oscillator strengths of astrophysically important electromagnetic transitions of quadruply ionized vanadium, $V^{4+}$. Many…
Ion specific outcomes at aqueous interfaces remain among the most enigmatic phenomena in interfacial chemistry. Here, charged fused silica/water interfaces have been probed by homodyne- and heterodyne-detected (HD) second harmonic…
An ab initio Wannier-function-based approach to electronic ground-state calculations for crystalline solids is outlined. In the framework of the linear combination of atomic orbitals method the infinite character of the solid is rigorously…
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artificially induced through localized excitations at nanoscale.…
A first principles machine learning model has been developed aimed at studying the formation of calcium carbonate from aqueous solution using molecular dynamics simulations. The model, dubbed SCAN-ML, reproduces accurately the potential…
We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid…
We investigate numerically the modification of surface-plasmon assisted optical force on a gold nanorod pair by incorporating dielectric interlayer. The frequency dependent electromagnetic forces are obtained through full-vectorial solution…
Ion specificity and related Hofmeister effects, ubiquitous in aqueous systems, can have spectacular consequences in hydrated clays, where ion-specific nanoscale surface forces can determine large scale cohesive, swelling and shrinkage…
We present a general Ginzburg-Landau theory of electrostatic interactions and electric field effects for the order parameter, the polarization, and the charge density. Electric field effects are then investigated in near-critical fluids and…
A novel method to pump fluid in lab on chip devices with velocities up to tens of micrometer per second is introduced. A focused laser beam locally heats up an electrolyte. A net charge tends to accumulate in the heat-absorbing area, due to…