Collaborative Research: Elements: Multiparticle collision dynamics simulations of mesoscale hydrodynamic interactions in complex soft materials and environments

准确预测悬浮在溶剂（如水）中的软材料（如纳米颗粒和聚合物）的性质和行为，对于解决许多社会挑战至关重要，包括提高废水处理技术的效率，处理用于能源应用的先进材料，以及有效地将药物输送到体内的特定部位。该项目将通过实施最先进的算法来表示目前可制造的多种纳米颗粒的行为，描述在许多工程应用中遇到的复杂固体表面附近的流体流动，并预测工艺设计所需的软材料和复杂流体的重要机械性能，从而显著改进这些系统建模的公开可用软件。该软件将为世界各地的科学家提供新的建模能力，提高预测软材料特性的能力，加速科学发现。研究小组将与其他科学家和更广泛的公众合作，组织使用该软件的研讨会，在网上免费提供培训材料，并开展各种推广活动。该项目还将通过在软件开发、高性能计算和先进建模方法方面培训和指导来自代表性不足背景的研究生和本科生，帮助培养具有发展可持续科学网络基础设施所需技能的包容性劳动力。该项目将为HOOMD-blue（一个通用的基于粒子的模拟软件包）增加执行多粒子碰撞动力学（MPCD）模拟的变革性新功能。MPCD是一种最先进的中尺度方法，可以有效地模拟软材料和复杂流体中溶剂介导的流体动力学相互作用。该项目将专注于三个重要的特定领域目标，预计将对MPCD方法的科学应用和更广泛的采用产生重大影响：(1)实现与MPCD兼容的刚体集成器，用于模拟复杂的溶质；(2)实现一种基于图形处理的新算法，对几何上复杂的实体边界进行建模，以模拟受限几何中的运输；(3)采用非平衡方法，利用随时间变化的边界条件来表征软材料的流变性能。主要成果将是具有先进功能的开源软件，取代目前不同研究人员使用的私人内部代码，从而提高MPCD模拟的透明度和可重复性。该项目还将通过将不同领域（如图形处理）的方法和工具整合到基于物理的建模中，并为CPU和GPU计算架构开发最先进的MPCD方法的最佳并行算法和实现，从而引领网络基础设施的创新。该奖项由美国国家科学基金会高级网络基础设施办公室颁发，由美国国家科学基金会工程局化学、生物工程、环境和运输系统部门联合支持。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

Accurate prediction of the properties and behavior of soft materials, such as nanoparticles and polymers, suspended in a solvent (e.g., water) is critical for addressing numerous societal challenges, including improving the efficiency of wastewater treatment technologies, processing advanced materials for energy applications, and effectively delivering drugs to specific locations within the body. This project will significantly improve publicly available software for modeling these systems by implementing state-of-the-art algorithms to represent the behavior of many types of nanoparticles that can currently be fabricated, to describe fluid flows near the complex solid surfaces encountered in many engineering applications, and to predict important mechanical properties of soft materials and complex fluids that are needed for process design. This software will provide scientists around the world with new modeling capabilities that advance capabilities for predicting properties of soft materials and accelerate scientific discovery. The research team will engage with other scientists and the broader public by organizing workshops on using the software, making training materials freely available online, and conducting a variety of outreach activities. This project will also help create an inclusive workforce with the necessary skills for developing sustainable scientific cyberinfrastructure by training and mentoring graduate & undergraduate students from underrepresented backgrounds on software development, high-performance computing, and advanced modeling methods.This project will add transformative new features for performing multiparticle collision dynamics (MPCD) simulations to HOOMD-blue, a general-purpose particle-based simulation package. MPCD is a state-of-the-art mesoscale method for efficiently modeling solvent-mediated hydrodynamic interactions in soft materials and complex fluids. The project will focus on three important area-specific aims that are expected to have a significant impact on scientific applications and broader adoption of the MPCD method: (1) to implement MPCD-compatible rigid-body integrators for simulating complex solutes; (2) to implement a new algorithm, adapted from graphics processing, for modeling geometrically complex solid boundaries that simulate transport in confined geometries; and (3) to implement nonequilibrium methods that employ time-dependent boundary conditions to characterize the rheological properties of soft materials. The primary outcome will be open-source software with advanced features that will supplant the private, in-house codes that are currently used by different researchers, thereby enhancing the transparency and reproducibility of MPCD simulations. The project will also lead to innovation in cyberinfrastructure by integrating approaches and tools from different spaces (e.g., graphics processing) into physics-based modeling and by developing optimal parallel algorithms and implementations for state-of-the-art MPCD methods for both CPU and GPU computing architectures.This award by the NSF Office of Advanced Cyberinfrastructure is jointly supported by the Division of Chemical, Bioengineering, Environmental, and Transport Systems within the NSF Directorate for Engineering.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.