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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Molecular dynamics study of effects of temperature and concentration on hydrogen-bond abilities of ethylene glycol and glycerol: Implications for cryopreservation
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Molecular dynamics study of effects of temperature and concentration on hydrogen-bond abilities of ethylene glycol and glycerol: Implications for cryopreservation

机译：温度和浓度对乙二醇和甘油氢键能力影响的分子动力学研究：对冷冻保存的意义

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摘要

The state of intracellular water is important in all phases of cryopreservation. Intracellular water can be transported out of the cell, transferred into its solid phase, or blocked by cryoprotectants and proteins in the cytoplasm. The purpose of the present study is to determine the amount of hydrogen-bonded water in aqueous ethylene glycol and glycerol solutions. The effects of temperature and concentration on the density and the hydrogen bonding characteristics of the solution are evaluated quantitatively in this study. To achieve these aims, a series of molecular dynamics simulations of ethylene glycol/water and glycerol/water mixtures of molalities ranging from 1 to 5 m are conducted at 1 atm and at 273, 285, and 298 K, respectively. The simulation results show that temperature and concentration have variable effects on solution density. The proportion of the hydrogen-bonded water by solute molecules increases with rising molality. The ability of the solute molecules to hydrogen bond with water molecules weakens as the solution becomes more concentrated. Moreover, it turns out that the solution concentration can influence the hydrogen bonding characteristics more greatly than the temperature. The glycerol molecule should be a stronger "water blocker" than the ethylene glycol molecule corresponding to the same conditions. These findings provide insight into the cryoprotective mechanisms of ethylene glycol and glycerol in aqueous solutions, which will confer benefits on the cryopreservation.
机译：细胞内水的状态在冷冻保存的所有阶段都很重要。细胞内的水可以被转运出细胞，转移到其固相中，或被细胞质中的冷冻保护剂和蛋白质阻断。本研究的目的是确定乙二醇和甘油水溶液中的氢键水量。在这项研究中，定量评估了温度和浓度对溶液密度和氢键特征的影响。为实现这些目标，分别在1 atm和273 K，285和298 K上进行了摩尔浓度范围为1至5 m的乙二醇/水和甘油/水混合物的一系列分子动力学模拟。仿真结果表明，温度和浓度对溶液密度具有可变的影响。溶质分子与氢键结合的水的比例随着摩尔浓度的增加而增加。随着溶液变得更浓，溶质分子与水分子氢键的能力减弱。此外，事实证明，溶液浓度比温度对氢键合特性的影响更大。对应于相同条件，甘油分子应比乙二醇分子更强的“阻水剂”。这些发现提供了对乙二醇和甘油在水溶液中的冷冻保护机理的了解，这将为冷冻保存带来益处。

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