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International Heat Transfer Conference 13

ISSN: 2377-424X (online)
ISSN: 2377-4371 (flashdrive)

MOLECULAR DYNAMICS ANALYSIS ON INHIBITION OF ICE NUCLEUS GROWTH BY ALANINE POLYPEPTIDE MODEL

Yoshimichi Hagiwara
Department of Mechanical and System Engineering, Graduate School of Science and Technology, Kyoto Institute of Technology Goshokaido-cho, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan

T. Nobekawa
Kyoto Institute of Technology, Japan

K. Iwasaki
Mitsubishi Electric Co. Ltd, Japan

DOI: 10.1615/IHTC13.p14.110
12 pages

Abstract

A molecular dynamics simulation has been carried out for the mixture of an ice nucleus, supercooled water and a model of alanine polypeptide. This nucleus has a hexagonal-shaped crystal. The model consists of three hydrophilic residues; two threonine residues and one asparagine residue. This model represents a part of the antifreeze protein type I. The mixture of the model and water at room temperature is also examined. It is found from our simulation results that the model moves with an asymmetrical wobbling to the primary chain of the model. This motion is mainly due to the hydrogen bond between the water molecules in ice and the clustering water molecules in liquid phase near the site of the threonine residues. The site is closest to the prism plane of the ice. The clustering is also formed near the site of the asparagine residue. Furthermore, the hydrophobic sites of alanine residues away from the ice are found to enhance the diffusion of water molecules in liquid phase. Both the clustering of the water molecules and the hydrophobic sites away from the ice cause an attenuation of ice growth.

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Measurement of fluid temperature with an arrangement of three thermocouples