Chem. J. Chinese Universities ›› 2019, Vol. 40 ›› Issue (4): 763.doi: 10.7503/cjcu20180744
• Physical Chemistry • Previous Articles Next Articles
GAO Yang1, LI Daixi1,*(), LIU Baolin1, GUO Baisong2, WEI Dongqing3
Received:
2018-11-02
Online:
2019-04-10
Published:
2019-02-25
Contact:
LI Daixi
E-mail:dxli75@126.com
Supported by:
CLC Number:
TrendMD:
GAO Yang, LI Daixi, LIU Baolin, GUO Baisong, WEI Dongqing. Inhibitory Mechanism of Glycerol on the Growth of Ice Crystals by Molecular Dynamics†[J]. Chem. J. Chinese Universities, 2019, 40(4): 763.
System | NG | NW | NI | XG(%) | LX,LY,LZ/nm |
---|---|---|---|---|---|
B0 | 0 | 8040 | 432 | 0 | 4.38,2.65,22.90 |
B1 | 10 | 8030 | 432 | 0.12 | 4.41,2.65,23.13 |
B2 | 20 | 8020 | 432 | 0.25 | 4.42,2.62,23.18 |
B3 | 30 | 8010 | 432 | 0.37 | 4.40,2.63,23.34 |
B4 | 40 | 8000 | 432 | 0.50 | 4.39,2.64,23.44 |
B5 | 50 | 7990 | 432 | 0.62 | 4.39,2.63,23.47 |
B6 | 60 | 7980 | 432 | 0.75 | 4.39,2.62,23.56 |
Table 1 Detail component of ice, water and glycerol in each system*
System | NG | NW | NI | XG(%) | LX,LY,LZ/nm |
---|---|---|---|---|---|
B0 | 0 | 8040 | 432 | 0 | 4.38,2.65,22.90 |
B1 | 10 | 8030 | 432 | 0.12 | 4.41,2.65,23.13 |
B2 | 20 | 8020 | 432 | 0.25 | 4.42,2.62,23.18 |
B3 | 30 | 8010 | 432 | 0.37 | 4.40,2.63,23.34 |
B4 | 40 | 8000 | 432 | 0.50 | 4.39,2.64,23.44 |
B5 | 50 | 7990 | 432 | 0.62 | 4.39,2.63,23.47 |
B6 | 60 | 7980 | 432 | 0.75 | 4.39,2.62,23.56 |
hkl | Multiplicity | dhkl/nm | Total facet area/nm2 | Total facet area(%) |
---|---|---|---|---|
(110) | 4 | 0.389 | 32.3308 | 27.15 |
(020) | 2 | 0.389 | 16.1668 | 13.58 |
(111) | 4 | 0.344 | 15.7192 | 13.20 |
(11 | 4 | 0.344 | 15.7192 | 13.20 |
(002) | 1 | 0.366 | 11.7121 | 9.84 |
(00 | 1 | 0.366 | 11.7121 | 9.84 |
(021) | 2 | 0.344 | 7.8605 | 6.60 |
(02 | 2 | 0.344 | 7.8605 | 6.60 |
Table 2 Crystal habit parameters of ice unit cell in vacuum
hkl | Multiplicity | dhkl/nm | Total facet area/nm2 | Total facet area(%) |
---|---|---|---|---|
(110) | 4 | 0.389 | 32.3308 | 27.15 |
(020) | 2 | 0.389 | 16.1668 | 13.58 |
(111) | 4 | 0.344 | 15.7192 | 13.20 |
(11 | 4 | 0.344 | 15.7192 | 13.20 |
(002) | 1 | 0.366 | 11.7121 | 9.84 |
(00 | 1 | 0.366 | 11.7121 | 9.84 |
(021) | 2 | 0.344 | 7.8605 | 6.60 |
(02 | 2 | 0.344 | 7.8605 | 6.60 |
Fig.3 Growing status of the facet (020) in each system after 200 ns(A) The H-bond number between water molecules in each system; (B) snapshots of each system at 200 ns.
Fig.4 H-bond number between water molecules and glycerol molecules in each system(A) The number of H-bond between water and glycerol molecule vs. XG; (B) the water-water H-bond average number(HW…OW/NW) and the glycerol-water H-bond percentage P vs. XG.
Fig.5 Competitive adsorption behavior of glycerol moleculeRed sticks represent O atoms, white sticks represent H atoms, and gray sticks represent C atoms. (A) A normal ice crystal layer; (B) an ice crystal layer which two water molecules are replaced by one glycerol molecules; (C) an ice crystal layer which three water molecules are replaced by one glycerol.
Fig.6 Dynamic adsorption process of glycerol molecule(A) The distance between initial crystal face and glycerols vs. time; (B) RMSD of Gly-free and Gly-bound vs. time. a. Gly-free; b. Gly-bound.
Fig.7 Snapshots of B1 system at 1 ns(A), 71 ns(B) and 141 ns(C)Red sticks represent O atoms, white sticks represent H atoms, and gray sticks represent C atoms.
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