Prediction of Glass Transition Temperature of Glycerolwater as Cryoprotectant by Molecular Dynamic Simulation

Meghana Sundaresan*, Kailas L. Wasewar**
*-** Department of Chemical Engineering, Visvesvaraya National Institute of Technology (VNIT), Nagpur, India.
Periodicity:November - January'2017
DOI : https://doi.org/10.26634/jfet.12.2.10374

Abstract

Cryobiology sets at the interface of physics and biology. In cryobiology, low temperature represents temperature below normal. The living things include human hypothermia and natural hibernation. Cryoprotectants are used to protect cells or whole tissues from freezing damage. 60% glycerol-water is used as one of the cryoprotectants. Glass transition temperature is one of the essential parameters of fundamental importance for cryopreservation by vitrification. In this present paper, glass transition temperature of 60% glycerol-water was determined using molecular dynamic simulation with density variation and cell volume variation. It was found to be 168 K and 166 K using density variation and cell volume approach, respectively. Further results were compared with available experimental results obtained by Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analyzer (DMA). Molecular dynamic simulation was slightly over predicted glass transition temperature for 60% glycerol-water cryoprotectant with maximum error of 2.7% as compared with available experimental results which are well acceptable.

Keywords

Cryoprotectant, Glass Transition Temperature, Molecular Dynamic Simulation, Glycerol-Water.

How to Cite this Article?

Sundaresan, M., and Wasewar, K.L., (2017). Prediction of Glass Transition Temperature of Glycerolwater as Cryoprotectant by Molecular Dynamic Simulation. i-manager’s Journal on Future Engineering and Technology, 12(2), 35-40. https://doi.org/10.26634/jfet.12.2.10374

References

[1]. Abu-Sharkh B.F., (2001). “Glass transition temperature of poly (vinylchloride) from molecular dynamics simulation: Explicit atom model versus rigid CH and CHCl groups model”. Comput. Theor. Polym. Sci., Vol. 11, pp. 29–34.
[2]. Alcor Life Extension Foundation, (2000). Alcor: The origin of our Name. Retrieved on 2013-04-12.
[3]. Angell C.A., K.L. Ngai, G.B. Mackenna, P.F. McMillan, and S.W. Martin, (2000). “Relaxation in glass forming liquids and amorphous solids”. J. Appl. Phys., Vol. 88, pp. 3113–3157.
[4]. Angell C.A., and W. Sichina, (1976). “Thermodynamics of the glass transition: Empirical aspects”. In M. Goldstein, R. Simha (Eds.), The Glass Transition and the Nature of the Glassy State. Annals of the New York Academy of Sciences, pp. 53–67.
[5]. Crowe J.H., J.F. Carpenter, and L.M. Crowe, (1998). “The role of vitrification in an hydrobiosis”. Annu. Rev. Physiol., Vol. 60, pp. 73–103.
[6]. Dimitrov V.I., (2006). “Theory of fluidity of liquids, glass transition, and melting”. J. Non-Cryst. Solids, Vol. 352, pp. 216–231.
[7]. Fahy, G.M., Vitrification, in: J.J. McGrath, and K.R. Diller, (1988). “Low Temperature Biotechnology: Engineering Applications and Engineering Contributions”. The American Society of Mechanical Engineers, pp. 113–146, New York.
[8]. Grunina N.A., T.V. Belopolskaya, and G.I. Tsereteli, (2006). “DSC study the glass transition process in humid biopolymers”. J. Phys. Conference Series, Vol. 40, pp. 105–110.
[9]. Gumen V.R., F.R. Jones, and D. Attwood, (2001). “Prediction of the glass transition temperatures for epoxy resins and blends using group interaction modeling”. Polymer, Vol. 42, pp. 5717–5725.
[10]. Jabbarzadeh A. and R. I. Tanner, (2006). “Molecular Dynamics Simulation and its Application in Nano- Rheology”. In Ed. M. Bindings and K. Walters: Rheology Reviews, pp. 165-216.
[11]. Jochem M., and C.H. Korber, (1987). “Extended phase diagrams for the ternary solutions H O–NaCl– 2 glycerol and H O–NaCl–hydroxyethyl starch determined 2 by DSC”. Cryobiology, Vol. 24, pp. 513–536.
[12]. Karl G.W., M. Martin, K. Andreas, and Z. Gerhard, (2005). “Glass transition temperature of a cationic polymethacrylate dependent on the plasticizer contentsimulation vs. experiment”. Chem. Phys. Lett., Vol. 406, pp. 90–94.
[13]. Katkov I., and F. Levine, (2004). “Prediction of the glass transition temperature of water solutions: Comparison of different models”. Cryobiology, Vol. 49, pp. 62-82.
[14]. Kurt B., B. Jorg, and W. Paul, (2003). “Glass transition of polymer melts: Test of theoretical concepts by computer simulation”. Prog. Polym. Sci., Vol. 28, pp. 115–172.
[15]. Li Dai-Xi, Bao-Lin Liu, Yi-shu Liu, and Cheng-lung Chen, (2008). “Predict the glass transition temperature of glycerol-water binary cryoprotectant by molecular dynamics simulation”. Cryobiology, Vol. 56, No. 2, pp. 114-119.
[16]. Loura Luís M.S., and J.P. Prates Ramalho, (2011). “Recent Developments in Molecular Dynamics Simulations of Fluorescent Membrane Probes”. Molecules, Vol. 16, pp. 5437-5452.
[17]. Park Sanghyun, and Klaus Schulten Beckman, (2004). “Calculating potentials of mean force from steered molecular dynamics simulations”. Journal of Chemical Physics, Vol. 120, No. 13, pp. 5946-5961.
[18]. Paul Lakra, and Geoffrey Planer, (2009). “Right Cell, Right Result with Controlled-rate Freezing”. Pathology in Practice.
[19]. Rall, W.F., and G.M. Fahy, (1975). “Ice-free o cryopreservation of mouse embryos at –196 C by vitrification”. Nature, Vol. 313, pp. 573–575.
[20]. Strillinger F.H., (1995). “A topographic view of supercooled liquids and glass formation”. Science, Vol. 267, No. 5206, pp. 1935–1939.
[21]. Trzesniak Daniel, and Wilfred F. Van Gunsteren, (2006). “Catalytic mechanism of cyclophilin as observed in molecular dynamics simulations: Pathway prediction and reconciliation of X-ray crystallographic and NMR solution data”. Protein Sci., Vol. 15, No. 11, pp. 2544–2551.
If you have access to this article please login to view the article or kindly login to purchase the article

Purchase Instant Access

Single Article

North Americas,UK,
Middle East,Europe
India Rest of world
USD EUR INR USD-ROW
Pdf 35 35 200 20
Online 35 35 200 15
Pdf & Online 35 35 400 25

Options for accessing this content:
  • If you would like institutional access to this content, please recommend the title to your librarian.
    Library Recommendation Form
  • If you already have i-manager's user account: Login above and proceed to purchase the article.
  • New Users: Please register, then proceed to purchase the article.