2023 March - 12 articles
Using the ASEC-FEG approach in combination with atomistic simulations, we performed geometry optimizations of a Cs conformer of the lithium decahydroborate (Li@B10H14) complex in chloroform and in water, which has been shown to be the most stable in...
The initial formation cycles are critical to the performance of a lithium-ion battery (LIB), particularly in the case of silicon anodes, where the high surface area and extreme volume expansion during cycling make silicon susceptible to detrimental s...
Abraham model solute descriptors are reported for the first time for 62 additional C10 through C13 methyl- and ethyl-branched alkanes. The numerical values were determined using published gas chromatographic retention Kováts retention indices...
In this paper, we proceed to illustrate the consequences and implications of the Dual Model of Liquids (DML) by applying it to the heat propagation. Within the frame of the DML, propagation of thermal (elastic) energy in liquids is due to wave-packet...
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There is a remarkable wealth of thermodynamic information in freely accessible databases, the LSER database being a classical example. The LSER, or Abraham solvation parameter model, is a very successful predictive tool in a variety of applications i...
The solvent-excluded volume effect is an under-appreciated general phenomenon occurring in liquids and playing a fundamental role in many cases. It is quantified and characterized by means of the theoretical concept of cavity creation and its Gibbs f...
Fluorous solvents are deputed as prominent solvent systems owing to their salient features, unique physical properties, and ecological importance. In this study, the temperature- and composition-dependence of physical properties, density (ρ/g&mid...
Mixtures of powder and liquid are ubiquitous in nature as well as industries and exhibit complex flowing and deforming behaviors, including sol to gel transition under shear stress. In order to better understand the characteristic features of this ty...
Ionic perturbation of water has important implications in various chemical, biological and environmental processes. Previous studies revealed the structural and dynamical perturbation of water in the presence of ions, mainly with concentrated electro...
Drug solubility is one of the most significant physicochemical properties as it is related to drug design, formulation, quantification, recrystallization, and other processes, so understanding it is crucial for the pharmaceutical industry. In this co...
Evaluating the temperature dependence of the fusion enthalpy is no trivial task, as any compound melts at a unique temperature. At the same time, knowledge of the fusion enthalpies under some common conditions, particularly at the reference temperatu...
