caa a22 4500 605511136 CHVBK 20210128100649.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2784-0 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2784-0 Molecular dynamic simulations of the water absorbency of hydrogels [Elektronische Daten] [Xiang Ou, Qiang Han, Hui-Hui Dai, Jiong Wang] A polymer gel can imbibe solvent molecules through surface tension effect. When the solvent happens to be water, the gel can swell to a large extent and forms an aggregate called hydrogel. The large deformation caused by such swelling makes it difficult to study the behaviors of hydrogels. Currently, few molecular dynamic simulation works have been reported on the water absorbing mechanism of hydrogels. In this paper, we first use molecular dynamic simulation to study the water absorbing mechanism of hydrogels and propose a hydrogel-water interface model to study the water absorbency of the hydrogel surface. Also, the saturated water content and volume expansion rate of the hydrogel are investigated by building a hydrogel model with different cross-linking degree and by comparing the water absorption curves under different temperatures. The sample hydrogel model used consists of Polyethylene glycol diglycidyl ether (PEGDGE) as epoxy and the Jeffamine, poly-oxy-alkylene-amines, as curing agent. The conclusions obtained are useful for further investigation on PEGDGE/Jeffamine hydrogel. Moreover, the simulation methods, including hydrogel-water interface modeling, we first propose are also suitable to study the water absorbing mechanism of other hydrogels. Springer-Verlag Berlin Heidelberg, 2015 Hydrogel nationallicence Hydrogel-water interface nationallicence Water absorbency nationallicence Saturated water content nationallicence Volume expansion rate nationallicence Ou Xiang School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut Han Qiang School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut Dai Hui-Hui Department of Mathematics, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon Tong, Hong Kong aut Wang Jiong School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2784-0 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2784-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Ou Xiang School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut NATIONALLICENCE 700 1- Han Qiang School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut NATIONALLICENCE 700 1- Dai Hui-Hui Department of Mathematics, City University of Hong Kong, 83 Tat Chee Avenue, Kowloon Tong, Hong Kong aut NATIONALLICENCE 700 1- Wang Jiong School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894