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

CDS

• 批准号: 1404482
• 负责人: Yuwen Zhang
• 金额: $ 36.48万
• 依托单位: University of Missouri-Columbia
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-08-01 至 2018-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1404482&HistoricalAwards=false
• 关键词: CDS& Multiscale; Dynamics; Simulation; Self

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.

CBET 1404482Zhang，密苏里大学干和湿纳米颗粒系统在多种应用中都会遇到，包括制药、生物医学和化学加工。 在理解和优化这些系统时，准确的预测能力至关重要。由于此类系统中相互作用力场的物理性质很复杂，因此需要采用多尺度方法，需要进行大规模模拟。拟议的研究旨在为纳米颗粒系统的多尺度计算开发经济有效且准确的预测方法。将通过使用数据支持的方法集成不同尺度的子模型来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同时呈现固体和液体特征，从而产生许多令人着迷的特征。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要参数来获得理想的最终纳米结构，从而显着改善该过程。将采用“目标驱动”方法，通过结合原子间力构建的从头计算和参数的蒙特卡罗优化来重新生成适当的参数集。将通过数据流支持方法来进行涵盖原子-原子、原子-团簇和团簇-团簇尺度的多尺度计算。通过原子-原子级模拟，将生成关键的力场（FF）参数组；原子团簇级计算将主要研究单个或一组团簇（纳米粒子）与浸入流动液体分子之间的相互作用。一旦通过重建创新的笼式颗粒并移植到可扩展的 LAMMPS 建立了所有基础设施，许多与纳米颗粒系统中的自组装和运输相关的现象就可以在这个框架下进行严格计算。一般的“目标驱动”方法将被实现到软件中，以满足许多优化工作的需要，包括获得所需的FF参数。新开发的原子式笼粒等子模型将进一步赋能开源分子动力学代码LAMMPS，该代码在全球拥有非常多的用户。由于该代码还兼容 LIGGGHTS（基于 LAMMPS）和 CFDEM（LAMMPS 和 OpenFOAM 的组合），因此他们的用户也肯定会从该项目获得的功能和数据中受益。研究成果将通过档案期刊上的出版物、国内和国际会议上的演讲以及学生的论文来传播。拟议的推广活动还将有助于提高公众对科学与工程的认识和认可，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，也可能对技术、经济和社会产生更广泛的影响。

项目成果

Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties

• DOI: 10.1063/1.4953676
• 发表时间: 2016-06-28
• 期刊: JOURNAL OF APPLIED PHYSICS
• 影响因子: 3.2
• 作者: Rassoulinejad-Mousavi, Seyed Moein;Mao, Yijin;Zhang, Yuwen
• 通讯作者: Zhang, Yuwen

Smoothed particle hydrodynamics simulation of granular system under cyclic compressions

循环压缩下颗粒系统的平滑颗粒流体动力学模拟

• DOI: 10.1016/j.powtec.2019.04.079
• 发表时间: 2019
• 期刊: Powder Technology
• 影响因子: 5.2
• 作者: Tayeb, Raihan;Mao, Yijin;Zhang, Yuwen
• 通讯作者: Zhang, Yuwen

Analysis of Cohesive Microsized Particle Packing Structure Using History-Dependent Contact Models

• DOI: 10.1115/1.4031246
• 发表时间: 2016-03
• 期刊: Journal of Manufacturing Science and Engineering-transactions of The Asme
• 影响因子: 4
• 作者: Raihan Tayeb;Xin Dou;Yijin Mao;Yuwen Zhang

Cryoprotective mechanism of using Ficoll for cell cryopreservation at non-cryogenic temperatures: A molecular dynamics study

• DOI: 10.1016/j.ijheatmasstransfer.2018.06.142
• 发表时间: 2018-12-01
• 期刊: INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
• 影响因子: 5.2
• 作者: Mao，Yijin;Han，Xu;Zhang，Yuwen
• 通讯作者: Zhang，Yuwen