SBIR Phase I: Theory and Simulation of Dense Phase Granular Materials

这个小企业创新研究第一阶段的项目将集中于应用广义动力学理论来描述致密、准静态的颗粒材料体系，并开发用于工程设计和控制应用的计算工具。致密相颗粒材料在能源、冶金、食品/农业、制药和化学工业中发挥着重要作用。粒状流也有显著的环境影响。本文的研究工作将基于统计力学方法，使用非线性响应理论和投影算子方法扩展到不服从详细平衡的系统。为了闭合运动方程，将引入新的描述结构的宏观场。同时，将开发分子动力学代码来测试和改进建模工作。完整的宏观运动方程和高效的密相颗粒流分子动力学（MD）模拟代码有望成为本项目的主要成果。将应用于振动和剪切系统作为原型案例。要开发的产品旨在用预测工具取代不准确的经验估计，该工具应该在整个颗粒材料加工行业中找到应用。特别是，应用包括制造，存储和运输颗粒材料的高性能设备的设计。一个成功的软件产品的市场可以在3 - 5年内达到每年1000万美元。

This Small Business Innovation Research Phase I project will focus on the application of a generalized kinetic theory to describe the dense, quasistatic, regime of granular materials and the development of a computational tool for engineering design and control applications. Dense phase granular materials play important roles in the energy, metallurgical, food/agricultural, pharmaceutical and chemical industries. There are significant environmental ramifications of granular flows as well. The research effort here will be based on a statistical mechanical approach using nonlinear response theory arid the projection operators methods extended to apply to systems which do not obey detailed balance. New macro-fields, which describe structure, will be introduced in order to close the equations of motion. In parallel, molecular dynamics codes will be developed to test and improve the modeling work. Full macroscopic equations of motion and an efficient molecular dynamics (MD) simulation code for dense phase granular flows are anticipated as the main results of this project. Applications will be made to vibrated and sheared systems as prototype cases. The product to be developed is intended to replace inaccurate empirical estimation with a predictive tool that should find applications throughout the granular material processing industries. In particular, applications include the design of high-performance devices that manufacture, store and transport granular materials. The market for a successful software product could reach $10million per year within 3 - 5 years.