検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年

The Structure of molten CuCl; Reverse Monte Carlo modeling with high-energy X-ray diffraction data and molecular dynamics of a polarizable ion model

溶融CuClの構造; 高エネルギーX線回折データを基づいた逆モンテカルロモデリングと分極イオンモデルの分子動力学シミュレーション

Alcaraz, O.*; Trull$`a$s, J.*; 田原 周太*; 川北 至信; 武田 信一*

Alcaraz, O.*; Trull$`a$s, J.*; Tahara, Shuta*; Kawakita, Yukinobu; Takeda, Shinichi*

The results of the structural properties of molten copper chloride are reported from high-energy X-ray diffraction measurements, reverse Monte Carlo modeling method, and molecular dynamics simulations using a polarizable ion model. The simulated X-ray structure factor reproduces all trends observed experimentally, in particular the shoulder at around 1 $AA $^{-1}$$ related to intermediate range ordering, as well as the partial copper-copper correlations from the reverse Monte Carlo modeling, which cannot be reproduced by using a simple rigid ion model. It is shown that the shoulder comes from intermediate range copper-copper correlations caused by the polarized chlorides.

Access

:

- Accesses

InCites™

:

パーセンタイル:82.37

分野:Chemistry, Physical

Altmetrics

:

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.