首页> 外文OA文献 >Test of mode coupling theory for a supercooled liquid of diatomic molecules.I. Translational degrees of freedom
【2h】

Test of mode coupling theory for a supercooled liquid of diatomic molecules.I. Translational degrees of freedom

机译:双原子超冷液体模耦合理论的测试   molecules.I。翻译自由度

代理获取
本网站仅为用户提供外文OA文献查询和代理获取服务,本网站没有原文。下单后我们将采用程序或人工为您竭诚获取高质量的原文,但由于OA文献来源多样且变更频繁,仍可能出现获取不到、文献不完整或与标题不符等情况,如果获取不到我们将提供退款服务。请知悉。

摘要

A molecular dynamics simulation is performed for a supercooled liquid ofrigid diatomic molecules. The time-dependent self and collective densitycorrelators of the molecular centers of mass are determined and compared withthe predictions of the ideal mode coupling theory (MCT) for simple liquids.This is done in real as well as in momentum space. One of the main results isthe existence of a unique transition temperature T_c, where the dynamicscrosses over from an ergodic to a quasi-nonergodic behavior. The value for T_cagrees with that found earlier for the orientational dynamics within the errorbars. In the beta- regime of MCT the factorization of space- and timedependence is satisfactorily fulfilled for both types of correlations. Thefirst scaling law of ideal MCT holds in the von Schweidler regime, only, sincethe validity of the critical law can not be confirmed, due to a stronginterference with the microscopic dynamics. In this first scaling regime aconsistent description within ideal MCT emerges only, if the next ordercorrection to the asymptotic law is taken into account. This correction isalmost negligible for q=q_max, the position of the main peak in the staticstructure factor S(q), but becomes important for q=q_min, the position of itsfirst minimum. The second scaling law, i.e. the time-temperature superpositionprinciple, holds reasonably well for the self and collective densitycorrelators and different values for q. The alpha-relaxation times tau_q^(s)and tau_q follow a power law in T-T_c over 2 -- 3 decades. The correspondingexponent gamma is weakly q-dependent and is around 2.55. This value is inagreement with the one predicted by MCT from the value of the von Schweidlerexponent but at variance with the corresponding exponent gamma
机译:对刚性双原子分子的过冷液体进行分子动力学模拟。确定了分子质量中心随时间变化的自相关和集体密度相关器,并将其与简单液体的理想模式耦合理论(MCT)的预测进行了比较,这是在真实空间和动量空间中完成的。主要结果之一是存在唯一的转变温度T_c,其中动力学从遍历行为转变为准非遍历行为。 T_ca的值与先前为误差栏中的定向动力学找到的值一致。在MCT的beta机制中,两种类型的相关性都可以令人满意地实现时空依赖的因式分解。理想的MCT的第一定标定律仅在冯·斯威德勒体制中成立,因为由于对微观动力学的强烈干扰,无法确定关键定律的有效性。在第一个缩放方案中,如果考虑到渐近定律的下一个阶次校正,则仅在理想MCT中出现不一致的描述。对于静态结构因子S(q)中主峰的位置q = q_max,此校正几乎可以忽略,但对于q = q_min,其第一最小值的位置,此校正就变得很重要。第二个定标定律,即时间-温度叠加原理,对于自相关密度和集体密度相关器以及q的不同值都适用。 α松弛时间tau_q ^(s)和tau_q在2-3年中遵循T-T_c中的幂定律。相应的指数伽玛与q呈弱相关性,约为2.55。此值与MCT从von Schweidler指数的值预测的值不一致,但与相应的指数gamma值不一致

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
代理获取

客服邮箱:kefu@zhangqiaokeyan.com

京公网安备:11010802029741号 ICP备案号:京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有
  • 客服微信

  • 服务号