000217049 001__ 217049
000217049 005__ 20180913063624.0
000217049 0247_ $$2doi$$a10.1016/j.cemconres.2015.11.008
000217049 022__ $$a0008-8846
000217049 02470 $$2ISI$$a000370087100002
000217049 037__ $$aARTICLE
000217049 245__ $$aAtomistic simulation of the absorption of calcium and hydroxyl ions onto portlandite surfaces - towards crystal growth mechanisms
000217049 260__ $$aOxford$$bElsevier$$c2016
000217049 269__ $$a2016
000217049 300__ $$a8
000217049 336__ $$aJournal Articles
000217049 520__ $$aPortlandite is an important constituent of cementitious materials. Consequently the growth of portlandite is of great interest to fully understand the hydration of cement, a process still posing many scientific challenges. In this paper the growth of portlandite in aqueous systems is studied by simulating the adsorption of Ca2 + and OH− at different portlandite surfaces. For the simulation an adapted version of the Freeman (Freeman et al., 2007) in combination with the TIP4P/2005 (Abascal and Vega, 2005) force field was used for both molecular dynamics, conventional and well-tempered metadynamics calculations. Depending on the structure of the portlandite–water interface, different adsorption sites were observed. Based on these we were able to propose an atomistic mechanism of portlandite growth in different crystallographic directions. The proposed mechanism indicates that different species control the growth in different directions, consistent with experimental observations reported in literature (Arnold, 2004).
000217049 6531_ $$aCrystal growth
000217049 6531_ $$aCementitious systems
000217049 6531_ $$aMolecular dynamics
000217049 6531_ $$aMorphology
000217049 700__ $$0242591$$aGalmarini, Sandra$$g145397
000217049 700__ $$0240207$$aBowen, Paul$$g104626
000217049 773__ $$j81$$q16-23$$tCement and Concrete Research
000217049 909C0 $$0252068$$pLTP$$xU10340
000217049 909CO $$ooai:infoscience.tind.io:217049$$pSTI$$particle
000217049 917Z8 $$x151731
000217049 917Z8 $$x148230
000217049 937__ $$aEPFL-ARTICLE-217049
000217049 973__ $$aEPFL$$rNON-REVIEWED$$sPUBLISHED
000217049 980__ $$aARTICLE