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contributor authorDongshuai Hou
contributor authorZongjin Li
date accessioned2017-05-08T21:57:01Z
date available2017-05-08T21:57:01Z
date copyrightMay 2014
date issued2014
identifier other%28asce%29mt%2E1943-5533%2E0000928.pdf
identifier urihttp://yetl.yabesh.ir/yetl/handle/yetl/67285
description abstractDurability is an important property that determines the long-term behavior of cement-based materials. Water and ions are transported in nanopores of calcium-silicate-hydrate (C-S-H) gels, the main element in cement-based material, which significantly influences the durability of cement. Because of its structural similarity, jennite, an important mineral analog of C-S-H gel, is first taken to investigate the transport behavior at a molecular level. In this paper, structural and dynamical properties of the water/ions and the jennite interface are studied by the molecular dynamics (MD) simulation method. On the (001) surface of jennite, water molecules diffusing in the channel between silicate chains demonstrate the following structural water features: large density, good orientation preference, ordered interfacial organization, and low diffusion rate. The channel water molecules have more H-bonds connected with the neighboring water molecules and solid surface. As the distance from the channel increases, the structural and dynamical behavior of water molecules varies and gradually translates into bulk water properties at 10–15 Å from the liquid-solid interface. With respect to the interaction between jennite and the ions, the surface demonstrates
publisherAmerican Society of Civil Engineers
titleMolecular Dynamics Study of Water and Ions Transported during the Nanopore Calcium Silicate Phase: Case Study of Jennite
typeJournal Paper
journal volume26
journal issue5
journal titleJournal of Materials in Civil Engineering
identifier doi10.1061/(ASCE)MT.1943-5533.0000886
treeJournal of Materials in Civil Engineering:;2014:;Volume ( 026 ):;issue: 005
contenttypeFulltext


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