PMID- 18190903
OWN - NLM
STAT- MEDLINE
DCOM- 20080418
LR  - 20161124
IS  - 1090-2392 (Electronic)
IS  - 0011-2240 (Linking)
VI  - 56
IP  - 2
DP  - 2008 Apr
TI  - Predict the glass transition temperature of glycerol-water binary cryoprotectant 
      by molecular dynamic simulation.
PG  - 114-9
LID - 10.1016/j.cryobiol.2007.11.003 [doi]
AB  - Vitrification is proposed to be the best way for the cryopreservation of organs. 
      The glass transition temperature (T(g)) of vitrification solutions is a critical 
      parameter of fundamental importance for cryopreservation by vitrification. The 
      instruments that can detect the thermodynamic, mechanical and dielectric changes 
      of a substance may be used to determine the glass transition temperature. T(g) is 
      usually measured by using differential scanning calorimetry (DSC). In this study, 
      the T(g) of the glycerol-aqueous solution (60%, wt/%) was determined by 
      isothermal-isobaric molecular dynamic simulation (NPT-MD). The software package 
      Discover in Material Studio with the Polymer Consortium Force Field (PCFF) was 
      used for the simulation. The state parameters of heat capacity at constant 
      pressure (C(p)), density (rho), amorphous cell volume (V(cell)) and specific 
      volume (V(specific)) and radial distribution function (rdf) were obtained by 
      NPT-MD in the temperature range of 90-270K. These parameters showed a 
      discontinuity at a specific temperature in the plot of state parameter versus 
      temperature. The temperature at the discontinuity is taken as the simulated T(g) 
      value for glycerol-water binary solution. The T(g) values determined by 
      simulation method were compared with the values in the literatures. The 
      simulation values of T(g) (160.06-167.51K) agree well with the DSC results 
      (163.60-167.10K) and the DMA results (159.00K). We drew the conclusion that 
      molecular dynamic simulation (MDS) is a potential method for investigating the 
      glass transition temperature (T(g)) of glycerol-water binary cryoprotectants and 
      may be used for other vitrification solutions.
FAU - Li, Dai-Xi
AU  - Li DX
AD  - University of Shanghai for Science and Technology, Shanghai 200093, China.
FAU - Liu, Bao-Lin
AU  - Liu BL
FAU - Liu, Yi-shu
AU  - Liu YS
FAU - Chen, Cheng-lung
AU  - Chen CL
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20071205
PL  - Netherlands
TA  - Cryobiology
JT  - Cryobiology
JID - 0006252
RN  - 0 (Cryoprotective Agents)
RN  - 0 (Solutions)
RN  - 059QF0KO0R (Water)
RN  - PDC6A3C0OX (Glycerol)
SB  - IM
MH  - Calorimetry, Differential Scanning
MH  - Chemical Phenomena
MH  - Chemistry, Physical
MH  - Computer Simulation
MH  - Cryoprotective Agents/*chemistry
MH  - Glycerol/*chemistry
MH  - Models, Molecular
MH  - *Phase Transition
MH  - Solutions/chemistry
MH  - Temperature
MH  - Thermodynamics
MH  - Water/*chemistry
EDAT- 2008/01/15 09:00
MHDA- 2008/04/19 09:00
CRDT- 2008/01/15 09:00
PHST- 2007/09/22 00:00 [received]
PHST- 2007/11/21 00:00 [revised]
PHST- 2007/11/28 00:00 [accepted]
PHST- 2008/01/15 09:00 [pubmed]
PHST- 2008/04/19 09:00 [medline]
PHST- 2008/01/15 09:00 [entrez]
AID - S0011-2240(07)00348-3 [pii]
AID - 10.1016/j.cryobiol.2007.11.003 [doi]
PST - ppublish
SO  - Cryobiology. 2008 Apr;56(2):114-9. doi: 10.1016/j.cryobiol.2007.11.003. Epub 2007 
      Dec 5.