Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Center, Mumbai 400 085, India.
J Chem Phys. 2010 Feb 14;132(6):064505. doi: 10.1063/1.3319504.
We investigate the effect of solute surface topology created by considering various intermolecular separations of the hydrophobic, paraffinlike plates on the dynamics of water confined between two such plates. The solute plates are made up of 5 n-C(18)H(38) molecules arranged in parallel in such a way that all the carbon atoms of the paraffin molecule are lying on the same plane. Results are obtained from extensive molecular dynamics simulations of aqueous solutions of paraffinlike plates in the isothermal-isobaric ensemble. A strong dependence of the translational as well as vibrational dynamics of the confined water molecules on surface topology (intermolecular distance within the paraffinlike plate) has been observed. Analysis of mean squared displacement reveals anomalous nonlinear behavior of the water molecules in the nanoconfined environment.
我们研究了考虑不同分子间距离的疏水类脂片表面拓扑结构对两个类脂片之间受限水动力学的影响。类脂片由 5 个 n-C(18)H(38)分子平行排列组成，使得石蜡分子的所有碳原子都位于同一平面上。结果来自于等温等压系综中石蜡类板水溶液的广泛分子动力学模拟。观察到受限水分子的平移和振动动力学强烈依赖于表面拓扑结构（类脂片中的分子间距离）。均方根位移分析揭示了纳米受限环境下水分子的异常非线性行为。
