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The high concentration level of the environmental factors, such as a high ammonia concentration and pH level, affect the water quality, affecting fish's survival and mass death. Therefore, there is a critical need to develop control…
An accurate non-gradient-expansion based correction to Thomas--Fermi is developed using solvable model. The used model is a system of $N$ non-interacting electrons moving independently in the Coulomb field of the nuclear charge. The…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
Streamer discharges pose basic problems in plasma physics, as they are very transient, far from equilibrium and have high ionization density gradients; they appear in diverse areas of science and technology. The present paper focuses on the…
Significant beam loss caused by the charge exchange processes and ions impact induced outgassing play a crucial role in the limitation of the maximum number of accumulated heavy ions during the high intensity operation in the accelerators.…
Ion exchange processes between an ion reservoir and a solid matrix are modeled under the assumption that near interface volumes reach equilibrium in a much faster time than the overall ion exchange process time while, in the bulk of the…
Ring polymer molecular dynamics (RPMD) is used to directly simulate the dynamics of an excess electron in a supercritical fluid over a broad range of densities. The accuracy of the RPMD model is tested against numerically exact path…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We investigate theoretically the possibility for robust and fast cooling of a trapped atomic ion by transient interaction with a pre-cooled ion. The transient coupling is achieved through dynamical control of the ions' equilibrium…
Lithium chloride LiCl is widely used as a prototype system to study the strongly dissociated 1-1 electrolyte solution. Here, we combined experimental measurements and classical molecular dynamics simulations to study the ion conduction in…
Contamination of water by heavy metal ions represents a significant environmental concern. Among various remediation methods, chelation has proven to be an effective technique in water treatment processes. This study investigates the…
The accurate estimation of the noise covariance matrix (NCM) in a dynamic system is critical for state estimation and control, as it has a major influence in their optimality. Although a large number of NCM estimation methods have been…
Ion Mobility Spectrometry (IMS) is a well-known, sensitive and rapid technique to detect dangerous organic compounds. We propose a system in which a crown type discharge generates a ionic flow that is swept towards an array of collectors by…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
For economic nonlinear model predictive control and dynamic real-time optimization fast and accurate models are necessary. Consequently, the use of dynamic surrogate models to mimic complex rigorous models is increasingly coming into focus.…
Industry uses various solvents in the processes of refrigeration and ventilation. Among them, the Ionic liquids (ILs) as the relatively new solvents, are known for their proven eco-friendly characteristics. In this research, a comprehensive…
We numerically investigate the dynamic heterogeneity and its length scale found in the coarse-grained ionic liquid model systems. In our ionic liquid model systems, cations are modeled as dimers with positive charge, while anions are…
This study presents a dynamic modeling approach for precipitation in electrolyte systems, focusing on the crystallization of an aromatic amine through continuous processes. A novel model, integrating equilibrium and crystallization…
A QM/MM implementation for periodic systems is reported. This is done for the case of molecules and for systems with two and three-dimensional periodicity, which is suitable to model electrolytes in contact with electrodes. Tests on…
We study multiple ionization in proton collisions with water, methane, and ammonia molecules using an independent-atom model. Previous work on total (net) capture and ionization cross sections is extended to treat the multiple ionization…