期刊
JOURNAL OF CHEMICAL PHYSICS
卷 147, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4993567
关键词
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资金
- City University of New York High Performance Computing Center under NSF Grant [CNS-0855217, CNS-0958379, ACI-1126113]
- NIST Award [70NANB15H282]
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1604504] Funding Source: National Science Foundation
Experiments and computer simulations of the transformations of amorphous ices display different behaviors depending on sample preparation methods and on the rates of change of temperature and pressure to which samples are subjected. In addition to these factors, simulation results also depend strongly on the chosen water model. Using computer simulations of the ST2 water model, we study how the sharpness of the compression-induced transition from low-density amorphous ice (LDA) to high-density amorphous ice (HDA) is influenced by the preparation of LDA. By studying LDA samples prepared using widely different procedures, we find that the sharpness of the LDA-to-HDA transformation is correlated with the depth of the initial LDA sample in the potential energy landscape (PEL), as characterized by the inherent structure energy. Our results show that the complex phenomenology of the amorphous ices reported in experiments and computer simulations can be understood and predicted in a unified way from knowledge of the PEL of the system. Published by AIP Publishing.
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