Computational study of the structures and dynamics of ions in solution

对复杂的柔性分子(包括聚合物(例如聚合物刷)和生物分子)的水化(在有限的纳米液滴和整体溶液中)的理论和计算研究--研究构象结构、动力学和扩散性质。还将研究添加其他物种(如离子)的影响，以及对离子浓度、pH、温度等的依赖关系。计算将涉及力场和密度泛函理论计算、全局优化(使用蒙特卡洛和遗传算法方法)、能源前景探索和分子动力学模拟的组合。计算结果将酌情与实验测量结果(例如溶液核磁共振和气相实验)进行比较。

Theoretical and computational study of the hydration (in finite nano-droplets and in bulk solutions) of complex flexible molecules, including polymers (e.g. polymer brushes) and biomolecules - investigating conformational structure, dynamical and diffusion properties. The effect of adding other species (e.g. ions), and the dependence on ionic concentration, pH, temperature etc. will also be studied. Computations will involve a combination of force field and Density Functional Theory calculations, global optimisation (using Monte Carlo and Genetic Algorithm methods), energy landscape exploration and molecular dynamics simulations. Computational results will be compared with experimental measurements (e.g. solution NMR and gas phase experiments), as appropriate.