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Temperature Dependence of Short and Intermediate Range Order in Molten MgCl2 and Its Mixture with KCl
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-30 , DOI: 10.1021/acs.jpcb.0c00745 Fei Wu 1 , Shobha Sharma 1 , Santanu Roy 2 , Phillip Halstenberg 2 , Leighanne C. Gallington 3 , Shannon M. Mahurin 2 , Sheng Dai 2 , Vyacheslav S. Bryantsev 2 , Alexander S. Ivanov 2 , Claudio J. Margulis 1
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2020-03-30 , DOI: 10.1021/acs.jpcb.0c00745 Fei Wu 1 , Shobha Sharma 1 , Santanu Roy 2 , Phillip Halstenberg 2 , Leighanne C. Gallington 3 , Shannon M. Mahurin 2 , Sheng Dai 2 , Vyacheslav S. Bryantsev 2 , Alexander S. Ivanov 2 , Claudio J. Margulis 1
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This article addresses the non-Debye–Waller temperature behavior in the intermediate range order for molten MgCl2 and its mixtures with KCl from a theory, Molecular Dynamics, and experimental X-ray scattering perspective and puts these findings in the context of discussions and controversies extending at least four decades. We find that these liquids are defined by two structural motifs. The first motif is associated with chains of positive–negative charge alternation; the second motif, which results in a prepeak in the structure function S(q), is associated with the interaction of Mg2+ and Cl– ions that do not belong to the same charge alternation chain or aggregate. Our complementary X-ray scattering and computational results provide a quantitative explanation for the increase in intensity of the prepeak with temperature as opposed to the behavior of other peaks following normal Debye–Waller behavior. Temperature has opposite effects on the prevalence of each of the two structural motifs, and the enhancement of one pattern appears to be at the detriment of the other. Whereas the intensity in S(q) associated with the charge alternation motif is diminished at higher temperature, the opposite is true for the prepeak associated with intermediate range order due to the second structural motif.
中文翻译：
熔融MgCl 2及其与KCl混合物的中短程有序的温度依赖性
本文从理论，分子动力学和实验X射线散射的角度探讨了MgCl 2熔融态及其与KCl的混合物在中间范围内的非德拜-华勒温度行为，并将这些发现置于讨论和争议的背景下。延长至少四个十年。我们发现这些液体是由两个结构图案定义的。第一个基序与正负电荷交替链相关；第二个基序，导致结构函数S（q）处于先峰，与Mg 2+和Cl –的相互作用有关不属于同一电荷交替链或聚集体的离子。我们的补充X射线散射和计算结果为定量解释了峰峰强度随温度的增加，而不是其他峰随常规Debye-Waller行为而变化。温度对两个结构基序中每一个的流行都具有相反的影响，一种模式的增强似乎不利于另一种。在较高温度下，与电荷交替基序相关的S（q）强度会降低，而由于第二个结构基序，与中间范围顺序相关的前峰的情况恰恰相反。
更新日期：2020-03-30
中文翻译：
熔融MgCl 2及其与KCl混合物的中短程有序的温度依赖性
本文从理论，分子动力学和实验X射线散射的角度探讨了MgCl 2熔融态及其与KCl的混合物在中间范围内的非德拜-华勒温度行为，并将这些发现置于讨论和争议的背景下。延长至少四个十年。我们发现这些液体是由两个结构图案定义的。第一个基序与正负电荷交替链相关；第二个基序，导致结构函数S（q）处于先峰，与Mg 2+和Cl –的相互作用有关不属于同一电荷交替链或聚集体的离子。我们的补充X射线散射和计算结果为定量解释了峰峰强度随温度的增加，而不是其他峰随常规Debye-Waller行为而变化。温度对两个结构基序中每一个的流行都具有相反的影响，一种模式的增强似乎不利于另一种。在较高温度下，与电荷交替基序相关的S（q）强度会降低，而由于第二个结构基序，与中间范围顺序相关的前峰的情况恰恰相反。
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