Simulated the structural and dynamical properties of complex materials

计算机模拟现在在复杂材料的研究中发挥着核心作用，如界面，纳米结构和蛋白质。然而，材料科学的许多子领域仍然是模拟所无法触及的，通常是因为它们涉及在广泛的空间或时间尺度上发生的现象，或者两者兼而有之。 在过去的几年里，我与其他研究人员合作开发了新的算法和软件包，使我们能够将模拟的适用性扩展到其中一些问题。 在这一建议中，我重点关注两个领域：（i）使用最近提出的动力学活化-松弛技术，模拟与界面扩散和缺陷聚集相关的活化过程（动力学ART），一个在飞离格自学习动力学蒙特卡罗算法和（ii）蛋白质聚集过程的模拟导致与退行性疾病相关的毒性淀粉样结构的形成，老年痴呆

Computer simulations now play a central role in the study of complex materials, such as interfaces, nanostructures and proteins. However, many subfields of materials science remain out-of-reach of simulation, generally because they involve phenomena occurring on a wide range of spatial or time scale, or both. Over the last few years, I have developed, in collaboration with other researchers, new algorithms and software packages that will allow us to expand the applicability of simulations to some of these problems. In this proposal, I focus on two areas: (i) the simulation of activated processes associated with diffusion at interfaces and defect aggregation, using the recently proposed kinetic activation-relaxation technique (kinetic ART), an on-the-fly off-lattice self-learning kinetic Monte Carlo algorithm and (ii) the simulation of the protein aggregation process leading to the formation of toxic amyloid structures associated with degenerative diseases such as Alzheimer's.