Literature DB >> 18624459

Predictive first-principles simulations of strain-induced phenomena at water-silica nanotube interfaces.

Yao He1, Chao Cao, S B Trickey, Hai-Ping Cheng.   

Abstract

Via ab initio simulation, we study the behavior of interfaces of water with silica nanotubes. We find profound differences between zero and finite tensile strains and between unconfined (exterior) versus confined (interior) water. For these distinct cases, we characterize the fracture dynamics of the silica nanotube and the underlying physical mechanisms.

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Year:  2008        PMID: 18624459     DOI: 10.1063/1.2953457

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Revisiting the hydroxylation phenomenon of SiO2: a study through "hard-hard" and "soft-soft" interactions.

Authors:  Orisson P Gomes; João P C Rheinheimer; Leonardo F G Dias; Augusto Batagin-Neto; Paulo N Lisboa-Filho
Journal:  J Mol Model       Date:  2022-04-07       Impact factor: 1.810

  1 in total

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