Baljon Arlette R C, Flynn Danny, Krawzsenek David
Department of Physics, San Diego State University, San Diego, California 92182, USA.
J Chem Phys. 2007 Jan 28;126(4):044907. doi: 10.1063/1.2431646.
Four temperatures to characterize the gel transition in reversible associating polymers have been calculated in a novel mixed molecular dynamics/Monte Carlo model. (1) The temperature below which relaxation times no longer show Arrhenius dependence on temperature; (2) the Vogel-Fulcher temperature at which the structural relaxation time extrapolates to infinity; (3) the micelle formation temperature at which the number of reversible bonds sharply increases; and (4) a crossover temperature at which the viscosity exhibits a power law divergence as predicted by mode coupling theory. These specific temperatures are obtained from measurements of diffusivity, specific heat, and network topology.
在一个新型的混合分子动力学/蒙特卡罗模型中，已计算出用于表征可逆缔合聚合物中凝胶转变的四个温度。（1）低于该温度时，弛豫时间不再呈现对温度的阿仑尼乌斯依赖性；（2）结构弛豫时间外推至无穷大时的Vogel-Fulcher温度；（3）可逆键数量急剧增加时的胶束形成温度；以及（4）如模式耦合理论所预测的，粘度呈现幂律发散时的交叉温度。这些特定温度是通过扩散率、比热容和网络拓扑结构的测量获得的。
