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摘要翻译：
基于MD模拟得到的水分子对之间的分离轨迹，我们研究了大块水中的键断裂动力学。从平均首次通过时间谱出发，利用Fokker-Planck方程，我们可以得到沿分离坐标的扩散率分布，从而清楚地揭示自由能和局部摩擦对分离动力学的影响。对于紧密配位的水，摩擦力是体积水的六倍，这可以用一个包含附加正交坐标的主导反应路径来解释。
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英文标题：
《Friction contribution to water-bond breakage kinetics》
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作者：
Yann von Hansen, Felix Sedlmeier, Michael Hinczewski, and Roland R.
Netz
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最新提交年份：
2011
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分类信息：
一级分类：Physics 物理学
二级分类：Soft Condensed Matter 软凝聚态物质
分类描述：Membranes, polymers, liquid crystals, glasses, colloids, granular matter
膜，聚合物，液晶，玻璃，胶体，颗粒物质
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一级分类：Physics 物理学
二级分类：Other Condensed Matter 其他凝聚态物质
分类描述：Work in condensed matter that does not fit into the other cond-mat classifications
在不适合其他cond-mat分类的凝聚态物质中工作
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一级分类：Physics 物理学
二级分类：Statistical Mechanics 统计力学
分类描述：Phase transitions, thermodynamics, field theory, non-equilibrium phenomena, renormalization group and scaling, integrable models, turbulence
相变，热力学，场论，非平衡现象，重整化群和标度，可积模型，湍流
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一级分类：Physics 物理学
二级分类：Chemical Physics 化学物理学
分类描述：Experimental, computational, and theoretical physics of atoms, molecules, and clusters - Classical and quantum description of states, processes, and dynamics; spectroscopy, electronic structure, conformations, reactions, interactions, and phases. Chemical thermodynamics. Disperse systems. High pressure chemistry. Solid state chemistry. Surface and interface chemistry.
原子、分子和团簇的实验、计算和理论物理-状态、过程和动力学的经典和量子描述；光谱学，电子结构，构象，反应，相互作用和相。化学热力学。分散系统。高压化学。固态化学。表面和界面化学。
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一级分类：Quantitative Biology 数量生物学
二级分类：Other Quantitative Biology 其他定量生物学
分类描述：Work in quantitative biology that does not fit into the other q-bio classifications
不适合其他q-bio分类的定量生物学工作
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英文摘要：
Based on the trajectories of the separation between water molecule pairs from MD simulations, we investigate the bond breakage dynamics in bulk water. From the spectrum of mean first-passage times, the Fokker-Planck equation allows us to derive the diffusivity profile along the separation coordinate and thus to unambiguously disentangle the effects of free-energy and local friction on the separation kinetics. For tightly coordinated water the friction is six times higher than in bulk, which can be interpreted in terms of a dominant reaction path that involves additional orthogonal coordinates.
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PDF链接：
https://arxiv.org/pdf/1111.0637
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