CDS&E: Multiscale Dynamics Simulation of Self-Assembly and Transport in Nanoparticulate Systems

CBET 1404482 Zhang，密苏里大学干燥和湿纳米颗粒系统在包括制药、生物医学和化学加工在内的各种应用中遇到。 在理解和优化这些系统时，准确的预测能力至关重要。由于在这样的系统中相互作用的力场的物理是复杂的，一个多尺度的方法是必要的，需要大规模的模拟。该研究旨在为纳米颗粒系统的多尺度计算开发具有成本效益和准确的预测方法。通过使用数据支持的方法集成不同尺度的子模型，对干和湿纳米颗粒系统中纳米颗粒的自组装和传输进行多尺度动力学模拟。干颗粒系统的独特行为是它们呈现出固体状和液体状特征，从而产生了许多迷人的特征。通过多尺度计算了解纳米颗粒在湿颗粒系统中的传输，将通过揭示主导参数以获得所需的最终纳米结构来显着改善该过程。一个“目标驱动”的方法将被用来重新生成适当的参数集，结合从头计算原子间力的建设和蒙特卡罗参数优化。一个多尺度的计算，其中包括原子原子，原子簇，簇规模，将通过数据流支持方法进行。通过原子-原子水平的模拟，将产生关键的力场（FF）参数集;原子-团簇水平的计算将主要研究单个或一组团簇（纳米颗粒）与浸没流动液体分子之间的相互作用。一旦所有的基础设施都很好地建立了通过重建创新的笼状粒子和移植到可扩展的LAMMPS，许多现象与自组装和纳米颗粒系统中的运输可以严格计算在这个框架下。将通用的“目标驱动”方法实现到软件中，以满足许多优化工作的需要，包括获得所需的FF参数。新开发的原子样式-笼状颗粒和其他子模型将进一步为在全球拥有非常庞大用户的开源分子动力学代码LAMMPS赋能。由于该代码也兼容LIGGSTOM（基于LAMMPS）和CFDEM（LAMMPS和OpenFOAM的组合），因此其用户也将从该项目获得的功能和数据中受益。研究成果将通过在档案期刊上发表、在国家和国际会议上发表以及学生的论文/学位论文传播。拟议的外联活动还将有助于提高公众对科学和工程学的认识和认可，提升科学家和工程师的公众形象，这将在各级教育中发挥非常重要的作用，并可能对技术、经济和社会产生更广泛的影响。

CBET 1404482Zhang, University of MissouriDry and wet nanoparticulate systems are encountered in a variety of applications including pharmaceutics, biomedical and chemical processing. In understanding and optimization of these systems, an accurate predictive capacity is critical. Since the physics of the interacting force fields in such systems are complex, a multi-scale approach is necessary, requiring large-scale simulations. The proposed research aims to develop cost-effective and accurate predictive approaches for multi-scale computations of nanoparticulate systems.Multiscale dynamics simulation of self-assembly and transport of nanoparticles in both dry and wet nanoparticulate systems will be performed by integrating sub-models at different scales using data-enabled approaches. The unique behavior of the dry particulate systems is that they present both solid-like and liquid-like features leading to a number of fascinating characters. Understanding the transport of nanoparticles in wet particulate systems through multi-scale computation will significantly improve the process by revealing dominant parameters to obtain desirable final nanostructure. An "objective-driven" method will be utilized to regenerate appropriate parameter sets by combining Ab initio calculation for interatomic force construction and Monte Carlo optimization of parameters. A multiscale computation, which covers atom-atom, atom-cluster, and cluster-cluster scales, will be carried out through a data-stream support methodology. Through atom-atom level simulation, crucial sets of force field (FF) parameters will be generated; the atom-cluster level computation will mainly investigate interactions between a single or a group of clusters (nanoparticles) and immersing flowing liquid molecules. Once all the infrastructures are well established via reconstructing innovative cage particle and porting to extensible LAMMPS, many phenomena associated with self-assembly and transport in nanoparticulate systems can be rigorously computed under this framework. The general "objective-driven" method will be implemented into software to meet needs of many optimizations works, including obtaining desired FF parameters. The newly developed atomic style-cage granule and other sub-models will further empower the open-source molecular dynamics code LAMMPS, which has a very large number of users around the world. Since the code is also compatible to LIGGGHTS (based on LAMMPS) and CFDEM (a combination of LAMMPS and OpenFOAM), their users will also definitely benefit from the functionalities and data obtained from this project. The outcome of the research will be disseminated through publications in archival journals, presentations at national and international conferences, and students' thesis/dissertations. The proposed outreach activities will also help promoting the public awareness and recognition of science and engineering and promote the public image of scientists and engineers, which will play a very important role in education in all levels and may also have broader impacts on technology, economy, and society.