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Free electron lasers (FELs) offer the unprecedented capability to study reaction dynamics and image the structure of complex systems. When multiple photons are absorbed in complex systems, a plasma-like state is formed where many atoms are…
This is the second in a series of papers that investigates the topological susceptibility in the interacting instanton liquid model (IILM) at finite temperature, and deals with the technical issues relating to the Monte Carlo simulations.…
In the quest for better energy storage solutions, the role of designing effective electrodes is crucial. Previous research has shown that using materials like single-side fluorinated graphene can improve the stability of ion insertion in…
A nonlinear time dependent fluid simulation model is developed that describes the evolution of magnetohydrodynamic waves in the presence of collisional and charge exchange interactions of a partially ionized plasma. The partially ionized…
Herein we report the synthesis of a series of poly(4-alkyl-1-vinyl-1,2,4-triazolium) poly(ionic liquid)s either via straightforward free radical polymerization of their corresponding ionic liquid monomers, or via anion metathesis of the…
The ion channel laser (ICL) is a plasma-based alternative to the free electron laser (FEL) that uses the electric field of a uniform-density ion channel rather than the magnetic field of an undulator to induce transverse oscillations of…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The applicability of the three steps systematic parametrization procedure (3SSPP) to develop a force field for primary amines was evaluated in the present work. Previous simulations of primary amines show that current force fields (FF) can…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
An analytical model of the electrostatic force between the tip of a non-contact Atomic Force Microscope (nc-AFM) and the (001) surface of an ionic crystal is reported. The model is able to account for the atomic contrast of the local…
In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…
Structural and thermodynamic properties of ionic fluids are related to those of a simpler ``mimic'' system with short ranged intermolecular interactions in a spatially varying effective field by use of Local Molecular Field (LMF) theory,…
We analyze extant data of Al++, Al+ and other low ions with the aim of studying the ionization properties of Damped Ly alpha systems (DLAs) from the analysis of the ratio R(Al++/Al+) = N(Al++)/N(Al+). We find good correlations…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which additionally carry charges. This combination gives rise to a complex interplay of the underlying (anisotropic) contributions to the pair interactions. It promises…
We perform nonadiabatic simulations of warm dense aluminum based on the electron-force field (EFF) variant of wave-packet molecular dynamics. Comparison of the static ion-ion structure factor with density functional theory (DFT) is used to…
We investigate the charge-dependent flow induced by magnetic and electric fields in heavy ion collisions. We simulate the evolution of the expanding cooling droplet of strongly coupled plasma hydrodynamically, using the iEBE-VISHNU…
We present experimental data on the non-adiabatic strong field ionization of atomic hydrogen using elliptically polarized femtosecond laser pulses at a central wavelength of 390 nm. Our measured results are in very good agreement with a…
Carbon dioxide, CO2, capture by room-temperature ionic liquids (RTILs) is a vivid research area featuring both accomplishments and frustrations. This work employs the PM7-MD method to simulate adsorption of CO2 by 1,3-dimethylimidazolium…
Ionic liquid crystals (ILCs) are anisotropic mesogenic molecules which carry charges and therefore combine properties of liquid crystals, e.g., the formation of mesophases, and of ionic liquids, such as low melting temperatures and tiny…