Chemical Physics
The use of chemical warfare agents (CWAs) in modern warfare cannot be disregarded due to their ease of use and potential for large-scale incapacitation. An effective countermeasure involves the physical adsorption of these agents,…
This work reports the efficient degradation and mineralization of benzophenone-4 (BP-4), a widely used UV filter associated with endocrine-disrupting effects, via the electro-Fenton process. Key operating parameters including pH, current…
The electro-Fenton (EF) process using a boron-doped diamond (BDD) anode and a carbon cloth air-diffusion cathode was optimized for efficient fipronil degradation. The system achieved high H2O2 electrogeneration with close to 80% current…
This article examines the effect of individual and combined uncertainties in thermodynamic models on the performance of simulated, steady-state Pareto-optimized Dividing Wall Columns. It is a follow-up of the previous work analogously…
A real-space, real-time time-dependent density functional theory (RT-TDDFT) with Ehrenfest dynamics is used to simulate intermolecular Coulombic decay (ICD) processes following the ionization of an inner-valence electron. The approach has…
We present the first experimental determination of room-temperature N2 pressure broadening, speed dependent broadening, and pressure shift coefficients of the three lowest rotational lines of HCN. The experimental results served to assess…
VTX is an open-source molecular visualization software designed to overcome the scaling limitations of existing real-time molecular visualization software when handling massive molecular datasets. VTX employs a meshless molecular graphics…
Predicting thermodynamic properties of mixtures is a cornerstone of chemical engineering, yet conventional group-contribution (GC) methods like modified UNIFAC (Dortmund) remain limited by incomplete tables of pair-interaction parameters.…
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted the tension between computational efficiency and accuracy of…
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently,…
This paper provides a unique and to the best of our knowledge first-of-a-kind attempt to develop chemical processes that may contribute to the volume reduction of SMR TRISO-based fuels and aims at the eventual ability to reprocess the spent…
Nano-clustering occurs in the monophasic "pre-Ouzo" region of ternary liquid mixtures without the use of surfactants. This study is proposed to elucidate the nucleation and stability of multiscale nanodomains in a surfactant-free…
Ammonia poses significant environmental challenges due to its role in water pollution, contributing to eutrophication and several detrimental environmental and ecological issues. Addressing the efficient removal or conversion of ammonia is,…
The current study illustrates the successful synthesis of Ce$_{1.0}$Mn$_{0.9}$Co$_{0.1}$ nanoparticles, characterized through XRD, EPR, magnetization curves, and TEM/HRTEM/EDX analyses. These nanoparticles were then loaded into the carbon…
The formation of gaseous, spherical cap-shaped domains (so-called "surface nanobubbles") at the solid-liquid interface is a topic of fundamental interest due to the possible effects of nanobubbles on surface cleaning, wetting, and nanoscale…
We investigated cerium oxide nanoparticles of various morphologies (nanosheets, nanocubes, and nanoparticles) supported on carbon Vulcan XC-72 for the two-electron oxygen reduction reaction (ORR). It was used a continuous magnetic field…
MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…
Water molecules are traditionally regarded as passive dielectric media in electrochemical systems. In this work, we challenge this conventional perspective using molecular dynamics simulations and theoretical analysis. We show that…
The need to immobilize low-level nuclear waste, in particular 137Cs-bearing waste, has led to a growing interest in geopolymer-based waste matrices, in addition to optimization attempts of cement matrix compositions for this specific…
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, water molecules exhibit preferential orientations and an…