Modeling of Irradiation-Driven Structural and Phase Transitions in Nanomaterials

本项目旨在探索与辐射耦合的复杂分子系统中控制结构和相变的基本物理化学现象。系统暴露于辐射可能导致系统的电子、机械和催化性能的变化。以纳米级分辨率控制纳米系统的性能仍然是一个相当大的挑战，而纳米系统的辐照，特别是在其生长或制造阶段，开辟了新的和有效的技术，如FEBID（聚焦电子束诱导沉积）来解决这一挑战。目前，这些技术允许以纳米分辨率控制金属纳米结构的制造，尽管对所制造纳米结构的各种特性的控制通常仍有待改进。该项目旨在更深入地了解辐照纳米系统中潜在的分子相互作用和关键动力学现象，这将有助于改善对制备纳米系统性能的控制。这将通过利用计算建模方法来实现。该研究的新颖性与使用先进的计算方法来研究复杂纳米系统中辐照诱导的相和结构转变以及通过大规模分子动力学模拟来研究潜在的辐照驱动化学转化有关。在这个项目中进行的原子级理论和计算分析将为暴露在辐射下的金属纳米系统的结构和热机械性能提供见解，并揭示潜在的原子间相互作用。影响纳米系统结构形成、形态和动力学的新型纳米现象将被详细揭示和分析。这将通过推进理论模型和开发新的计算工具和算法来实现，例如辐射驱动分子动力学和动态拓扑分子力学，并行使用多个中央处理单元和图形处理单元的高性能计算。

This project aims to explore fundamental physicochemical phenomena that govern structural and phase transitions in complex molecular systems coupled to radiation. Exposure of a system to radiation may result in changes of the system's electronic, mechanical and catalytic properties. Controlling the properties with the nanoscale resolution remains a considerable challenge, and irradiation of nanosystems especially during their growing or fabrication phase opens novel and efficient technologies such as FEBID (Focused Electron Beam Induced Deposition) to address the challenge. Currently such technologies allow for the controlled fabrication of metal nanostructures with nanometer resolution, although the control over various properties of the fabricated nanostructures often remain to be improved. This project aims at a deeper understanding of the underlying molecular interactions and the key dynamical phenomena in irradiated nanosystems that will help to improve control over the fabricated nanosystems’ properties. This will be achieved through exploiting the computational modeling approach. The novelty of the proposed research is linked to the use of advanced computational methods for studying irradiation-induced phase and structural transitions in complex nanosystems and the underlying irradiation-driven chemical transformations by means of large-scale molecular dynamics simulations. The atomistic-level theoretical and computational analysis performed in this project will provide insights into the structural and thermo-mechanical properties of metallic nanosystems exposed to radiation and shed light onto the underlying interatomic interactions. Novel nanoscale phenomena affecting the structure formation, morphology and dynamics of the nanosystems will be revealed and analyzed in detail. This will be achieved through advancing theoretical models and exploiting novel computational tools and algorithms such as irradiation-driven molecular dynamics and molecular mechanics with dynamical topology, high-performance computations with the parallel use of multiple central processing units and graphics processing units.