Equation of state, compressibility, and vibrational properties of brucite over wide pressure and temperature ranges: Atomistic computer simulations with the modified ClayFF classical force field

E. Tararushkin; V. Pisarev; Kalinichev A. G.

doi:10.3390/min13030408

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Equation of state, compressibility, and vibrational properties of brucite over wide pressure and temperature ranges: Atomistic computer simulations with the modified ClayFF classical force field

Minerals. 2023. Vol. 13. No. 3. Article 408.

Тарарушкин Е. В., Писарев В. В., Kalinichev A. G.

Научное направление: Физика Химия

Язык: английский

DOI

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Ключевые слова: structural properties High pressures atomistic simulations Vibrational spectra elastic properties high temperatures brucite

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The role of Al in aluminosilicate glasses remains somewhat a mystery: at low concentrations, it increases the resistance to hydrolysis of the glass, whereas at high concentrations an opposite effect is observed. To understand the origin of the phenomenon on a fundamental atomistic scale, we performed 577 MD simulations and applied potential mean force (PMF) ...

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ASYS, the AIPEA School for Young Scientists. ASYS was successfully convened at the Andalusian Institute of Earth Sciences (CSIC-UGR, Granada, Spain) on July 15 and 16, 2017, under the supervision of Dr. Claro Ignacio Sainz Díaz, researcher of this centre, and in close connection to the 16th International Clay Conference in Granada (ICC 2017). Young and not so-young ...

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As a general-purpose force field for molecular simulations of layered materials and their fluid interfaces, Clayff continues to see broad usage in atomistic computational modeling for numerous geoscience and materials science applications due to its (1) success in predicting properties of bulk nanoporous materials and their interfaces, (2) transferability to a range of layered and ...

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