成核
纤维素
分子动力学
吸附
溶剂化
化学工程
化学
细菌纤维素
离子键合
微晶
离子
纳米复合材料
化学物理
溶解度
结晶学
物理化学
计算化学
有机化学
工程类
作者
N. V. Lukasheva,Dmitry Tolmachev
出处
期刊:Langmuir
[American Chemical Society]
日期:2015-12-23
卷期号:32 (1): 125-134
被引量:29
标识
DOI:10.1021/acs.langmuir.5b03953
摘要
Molecular dynamics (MD) simulation of a nanofibril of native bacterial cellulose (BC) in solutions of mineral ions is presented. The supersaturated calcium-phosphate (CP) solution with the ionic composition of hydroxyapatite and CaCl2 solutions with the concentrations below, equal to, and above the solubility limits are simulated. The influence of solvation models (TIP3P and TIP4P-ew water models) on structural characteristics of the simulated nanofibril and on the crystal nucleation process is assessed. The structural characteristics of cellulose nanofibrils (in particular, of the surface layer) are found to be nearly independent of the solvation models used in the simulation and on the presence of ions in the solutions. It is shown that ionic clusters are formed in the solution rather than on the fibril surface. The cluster sizes are slightly different for the two water models. The effect of the ion-ion interaction parameters on the results is discussed. The main conclusion is that the activity of hydroxyl groups on the BC fibril surface is not high enough to cause adsorption of Ca(2+) ions from the solution. Therefore, the nucleation of CP crystals takes place initially in solution, and then the crystallites formed can be adsorbed on BC nanofibril surfaces.
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