Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein

Daisuke Murakami, Kenji Yasuoka

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

An ice nucleation protein induces a phase transition from liquid water to ice in air. A specific hydrophilic surface of the protein may have an influence on the network of hydrogen bonds touching on the protein. However, microscopic characteristics of the ice nucleation protein and behavior of water molecules on it have not been clarified. So we carried out molecular dynamics simulations in various quasi-two-dimensional densities of water molecules on the ice nucleation protein. The percolation threshold of water clusters was confirmed. Comparing another hydrophilic protein, the threshold density in both cases had nearly the same value. But percolation probabilities and mean cluster sizes near the threshold were different between both cases. Those results implied that the threshold density was consistent with the conventional theory, but the forming of water clusters near the threshold was influenced by the hydrophilicity on the ice nucleation protein

Original languageEnglish
Title of host publicationASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
PublisherAmerican Society of Mechanical Engineers
ISBN (Print)9780791838921
DOIs
Publication statusPublished - 2011
EventASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 - Honolulu, HI, United States
Duration: 2011 Mar 132011 Mar 17

Publication series

NameASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011

Other

OtherASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011
CountryUnited States
CityHonolulu, HI
Period11/3/1311/3/17

ASJC Scopus subject areas

  • Energy Engineering and Power Technology

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    Murakami, D., & Yasuoka, K. (2011). Molecular dynamics simulation of quasi-two-dimensional water network on ice nucleation protein. In ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011 (ASME/JSME 2011 8th Thermal Engineering Joint Conference, AJTEC 2011). American Society of Mechanical Engineers. https://doi.org/10.1115/ajtec2011-44609