Reactive molecular simulation on the calcium silicate hydrates/polyethylene glycol composites

被引：30

作者：

Zhou, Yang ^{[1
,2
,3
]}

Hou, Dongshuai ^{[4
]}

Jiang, Jinyang ^{[1
]}

She, Wei ^{[1
]}

Yu, Jiao ^{[4
]}

机构：

[1] Southeast Univ, Sch Mat Sci & Engn, Nanjing 211189, Jiangsu, Peoples R China

[2] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA

[3] Jiangsu Res Inst Bldg Sci Co, State Key Lab High Performance Civil Engn Mat, Nanjing 211103, Jiangsu, Peoples R China

[4] Qingdao Technol Univ, Sch Civil Engn, Qingdao 266033, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 687卷

基金：

中国国家自然科学基金;

关键词：

Calcium silicate hydrates; Polyethylene glycol; Molecular dynamics; Adsorption; CHLORIDE-IONS; FORCE-FIELD; NANO-PORES; ADSORPTION; TRANSPORT; DYNAMICS;

D O I：

10.1016/j.cplett.2017.09.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Calcium silicate hydrates (C-S-H) may potentially exhibit extraordinary performance when modified by polymers, in which way the properties of cement-based materials can be improved from the genetic level. In this molecular dynamics simulation of the interaction between C-S-H and polyethylene glycol, apart from the H bond network connection in the interface, another chemical adsorption was observed. Calcium of C-S-H broke the C-O bond of PEG and formed a new Ca-C connection, which created a stronger link between the organic and inorganic phases. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：184 / 187

页数：4

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