I-Corps: Highly-Accurate Chemical Simulations for the Energy Storage Industry

I-Corps：能源存储行业的高精度化学模拟

• 批准号: 2114713
• 负责人: Ludwik Adamowicz
• 金额: $ 5万
• 依托单位: University of Arizona
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2021
• 资助国家: 美国
• 起止时间: 2021-04-01 至 2022-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2114713&HistoricalAwards=false
• 关键词: Corps; Highly; Accurate; Chemical; Simulations

The broader impacts/commercial potential of this I-Corps project is to improve design and processes in industries such as energy storage, battery technology, quantum computing, memory storage, and pharmaceuticals, as well as military defense, through simulation. Simulating chemical processes with computer software is vital for improved designs and processes in industries ranging from energy storage to pharmaceuticals. The accurate verification, refinement, and prediction of states of matter is particularly advantageous for improving the design and manufacturing of new and renewable materials. Using quantum information in highly accurate simulations will disrupt these industries and become the new standard in chemical computational software.This I-Corps project aims to solve out-of-reach energy and chemistry problems with highly-accurate simulations. Simulating chemical processes with computer software is vital for improved designs and processes in industries ranging from energy storage to pharmaceuticals. Highly-accurate simulations have been uniquely limited in the prediction of states due to the extensively adopted and utilized Born-Oppenheimer approximation (BOA) of the 1920s. The core of the innovation does not assume the historically necessary BOA and exploits the effectiveness and predictive power of all-particle correlation by using explicitly correlated Gaussian functions in conjunction with the well-known Rayleigh-Ritz variational theorem to describe chemical phenomena. The proposed technology leverages specialized basis functions that include non-zero angular momentum state functions through the use of spherical harmonics, including complex parameters. The proposed QLEAN™ (Quantum Learned Electrons and Nuclei) simulation method provides a scaling solution that uniquely reduces the exponential growth rate dependence on the number (n) of identical particles, also known as the factorial dependence, to a factor of n-squared, making quantum based simulations possible. The I-Corps program will enable the team to discover the market interest in this simulations program.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.

该I-Corps项目的更广泛的影响/商业潜力是通过模拟来改善诸如储能，电池技术，量子计算，记忆存储和药品等行业的设计和过程。使用计算机软件模拟化学工艺对于改进的工业中的设计和过程至关重要，从储能到药物。对物质状态的准确验证，完善和预测对于改善新的和可再生材料的设计和制造尤其有利。在高度准确的模拟中使用量子信息将破坏这些行业，并成为化学计算软件的新标准。该I-Corps项目旨在通过高度准确的模拟来解决电脑外能量和化学问题。使用计算机软件模拟化学工艺对于改进的工业中的设计和过程至关重要，从储能到药物。由于1920年代的广泛采用和利用的出生近似（BOA），高度准确的模拟在国家的预测中受到了独特的限制。创新的核心不假定历史上必要的蟒蛇，并通过使用明确相关的高斯函数与众所周知的雷利 - 里氏定理来描述化学现象，从而利用全粒子相关性的有效性和预测能力。提出的技术利用了专门的基础函数，其中包括通过使用球形谐波（包括复杂参数）的非零角动量状态函数。拟议的QLEAN™（量子学习的电子和核）模拟方法提供了一种缩放溶液，可独特地降低指数的生长速率依赖于相同粒子的数量（n），也称为阶乘依赖性，也是n-squared的因素，从而使基于量子的模拟成为可能。 I-Corps计划将使团队能够在该模拟计划中发现市场兴趣。该奖项反映了NSF的法定任务，并使用基金会的知识分子优点和更广泛的影响评估标准，被视为通过评估而被视为珍贵的支持。