Microsolvation of lithium cation in xenon clusters: An octahedral growth pattern

Slama, Marwa; Habli, Héla; Laajimi, M.; Ghalla, Houcine; Rhouma, Mounir Ben El Hadj

doi:10.1016/j.jmgm.2022.108229

Cited by 3 publications

(2 citation statements)

References 47 publications

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“…To study the stability of the ammonium sulfamate–urea system and the effect of temperature on it, we carried out the molecular dynamics calculation of the atom-centered density matrix propagation (ADMP). The ADMP technique is a special case of an extended Lagrangian molecular dynamics method, which uses the Gaussian basis functions with atom centering and single-particle density matrix propagation [ 73 , 74 ].…”

Section: Resultsmentioning

confidence: 99%

Comprehensive Study of the Ammonium Sulfamate–Urea Binary System

et al. 2023

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The physicochemical properties of binary systems are of great importance for the application of the latter. We report on the investigation of an ammonium sulfamate–urea binary system with different component ratios using a combination of experimental (FTIR, XRD, TGA/DSC, and melting point) and theoretical (DFT, QTAIM, ELF, RDG, ADMP, etc.) techniques. It is shown that, at a temperature of 100 °C, the system under study remains thermally and chemically stable for up to 30 min. It was established using X-ray diffraction analysis that the heating time barely affects the X-ray characteristics of the system. Data on the aggregate states in specified temperature ranges were obtained with thermal analysis and determination of the melting point. The structures of the ammonium sulfamate–urea system with different component ratios were optimized within the density functional theory. The atom-centered density matrix propagation calculation of the ammonium sulfamate–urea system with different component ratios was performed at temperatures of 100, 300, and 500 K. Regardless of the component ratio, a regular increase in the potential energy variation (curve amplitude) with an increase in temperature from 100 to 500 K was found.

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Section: Resultsmentioning

confidence: 99%

Comprehensive Study of the Ammonium Sulfamate–Urea Binary System

et al. 2023

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“…in microsolvation of ions 12 like Li + with water, 13 water-ammonia mixtures, 14 methanol, 15,16 and noble gases. [17][18][19] Poblotzki et al 20 point out the particular relevance of furan derivate microsolvation in alcohols due to the interesting interplay of polar and non-polar docking sites. Dimers of furan derivates and alcohols or water have been investigated in a number of studies as pointed out by Gottschalk et al, 10 preferring OHbonding with smaller, more polar partners, [21][22][23] and p-bonding with larger alcohols, 20,24,25 or being equally stable for both bonding patterns.…”

Section: Introductionmentioning

confidence: 99%