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Material genetic engineering - material design, simulation and top-level design of the database

2018/09/28 11:03
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Material genetic engineering is a study of biological genetic engineering techniques to explore the relationship between material structure (or formulation, process) and material properties

Material genetic engineering is a study of biological genetic engineering techniques to explore the relationship between material structure (or formulation, process) and material properties (performance), and by combining the atom or formula of the material, changing the material accumulation or matching, Different processes are prepared to obtain new materials with specific properties. Material genetic engineering based on material design and simulation has become an indispensable part of current material science, and it has also seen the enormous role of material genetic engineering. This paper mainly describes the development background and strategic significance of material genetic engineering from three aspects of material design, simulation and database, and summarizes the development status at home and abroad, including the current genetic engineering of materials in the United States, the European Union, Japan and China. The layout of key research and development projects has proposed the main development goals of China's material genetic engineering.

I. Development background needs and strategic significance

1. Material genetic engineering is the "propeller" for the development of new materials.

Material genetic engineering is a major leap in the development of materials science and technology, a source of strength for the development of new materials, and a “propeller” for the development of new materials. Material genetic engineering adopts high-throughput parallel iterative method to replace the multiple sequential iterative methods in the traditional trial and error method, and gradually transforms from the "experience-directed experiment" to the "material prediction and experimental verification" material research new model to improve The research and development efficiency of new materials will achieve the goal of “half the R&D cycle and reduce R&D costs by half”, and accelerate the “discovery-development-production-application” process of new materials. Develop fast and reliable calculation methods and corresponding calculation procedures, partially replace and guide high-throughput experimental methods for exploring materials, establish a bridge for predicting macroscopic performance from microstructure, from a wider range of components, more complex The microstructure is to understand the characteristics of the material system, to find and determine the "material genes" that affect the properties of the materials, to build a standard database of material gene research, and to shorten the time period from material design to application. Enhance China's knowledge and technology reserves in the field of new materials, improve the rapid response and production capacity of high-performance new materials, and effectively promote the development of high-end manufacturing and high-tech in China through the implementation of material genetic engineering. The goal is to make a due contribution.

2. Material simulation and material design are important scientific research methods

High-throughput material gene research is the scientific and theoretical basis for effectively releasing the vitality of scientific and technological innovation. This is because materials are the material basis on which human society depends. Throughout the history of human development, the discovery and application of every important new material has taken human ability to transform nature to a new level. In the ever-changing contemporary society of science and technology, every major technological breakthrough is largely dependent on the development of corresponding new materials. New materials are the foundation of modern science and technology development. At present, the development of high-tech is often based on new materials technology. The development and application of new materials, to some extent, represents the technological level of a country. The new materials industry has become a pillar industry in the 21st century. It can effectively support the development of energy-saving and environmental protection, high-end equipment manufacturing, new energy vehicles, next-generation information technology, and biotechnology. Material genetic engineering, which is based on material design and simulation, plays a very important role in the development of new materials.

Second, the status quo and main problems at home and abroad

All over the world, the United States, the European Union, Japan, Singapore and other major countries and regions in the world have attached great importance to the development of new materials through high-throughput material calculation simulation and material genetic design. As early as 2001, the US Department of Energy proposed the "Advanced Computing Science Discovery Project" as a comprehensive program for the development of a new generation of scientific analog computers. Subsequently, in 2003, the National Research Council of the United States conducted research on the requirements of the US Department of Defense for materials and manufacturing research, and recommended the calculation of material design research as the main direction of investment. The European Science Foundation's "AB-initioSimulations of Materials" (Psi-k2) is dedicated to the development of "absorpetic" calculations for condensed matter at the atomic level. In 2002, the Ministry of Education, Culture, Sports, Science and Technology launched the development of “Advanced Simulation Software for Production Technology” in the fields of nanobiotechnology, energy and environment. In 2009, the development of “gap control material design and utilization technology” began. In the same year, the Ministry of Education, Culture, Sports, Science and Technology and the Ministry of Economy, Trade and Industry jointly promoted the “Molecular Technology Strategy”. The APEX (Advanced Process Expert) data mining technology developed by the Singapore Institute of High Performance Computing has been used to solve industrial problems. Particularly noteworthy is that on June 24, 2011, the then US President Barack Obama announced the launch of a "Advanced Manufacturing Partnership" (AMP) worth more than $500 million, calling on the US government and universities. And companies should strengthen cooperation to strengthen the leading position of the US manufacturing industry, and the "Materials Genome Initiative" (MGI), as an important part of the AMP program, invests more than 100 million US dollars, is the United States to maintain its A major move in advanced materials and leading position in the high-end manufacturing industry.

At the same time that MGI was launched in the United States, the EU launched the 7th Framework Project in 2011 with the demand for lightweight, high-temperature, high-temperature superconducting, thermoelectric, magnetic and thermomagnetic, phase-change memory storage for six types of high-performance alloy materials. "Accelerated Metallurgy, AccMet", proposed the "Metallurgy Europe" research project in 2012. AccMet focuses on the design and simulation of alloys, and the upgraded Metallurgical Europe research program focuses on industrial applications. The Metallurgical Europe research program identifies 17 future material requirements and 50 cross-industry metallurgical research topics. The research time is 2012-2022, and its value and impact involve clean energy, green transportation, health care and next generation manufacturing. Wait.

Faced with the sudden emergence of countries such as Europe and the United States in the field of "material genomics", the domestic material science community also recognizes that there is a certain gap between the domestic material science and technology industry and the international advanced level. The “Material Genome Project” provides an opportunity for the materials and technology industry to quickly catch up with the international advanced level. Success will shorten the gap quickly and the defeat will be further. Therefore, the implementation of the Chinese version of the "Material Genome Project" is not only extremely important, but also extremely urgent. In order to avoid China's passive position in the future of new materials technology and other international competition in high-tech fields, many famous materials scientists represented by Academician Shi Changxu and Academician Xu Kuangdi proposed that China must develop its own “Material Genome Project”.

In February 2016, the Ministry of Science and Technology released key special projects on high-performance computing for national key R&D programs, and launched the key project of “Key Technology and Support Platform for Materials Genetic Engineering”. The project has deployed 40 key research tasks with an implementation cycle of 5 years. In accordance with the principle of distributed implementation and key breakthroughs, in 2016, 14 research tasks were initiated in key technologies and verification demonstration applications of materials genetic engineering. The 14 research tasks are: 1? “Advanced nuclear fuel cladding material genome multi-scale software design development and application demonstration”, led by Harbin Engineering University; 2? “Low-dimensional composite material chip high-throughput preparation and rapid Screening of key technologies and equipment, led by Shanghai Institute of Ceramics, Chinese Academy of Sciences; 3? “New methods, new technologies and equipment for the preparation of high-throughput bulk materials”, led by Central South University; 4 “Advanced materials and multi-dimensional "Scale high-throughput characterization technology", led by Chongqing University; 5 "material genetic engineering dedicated database and material big data technology", led by Beijing University of Science and Technology; 6 "material solid-state lithium battery and key materials research and development based on material genomic technology", Leaded by Peking University Shenzhen Graduate School; 7 “Environmentally Friendly High-stability Solar Cell Material Design and Device Research”, led by Beijing Computational Science Research Center; 8 “Development of tissue-induced bone and cartilage repair materials based on material genetic engineering ", led by Sichuan University; 9" Research on high-abundance rare earth permanent magnet materials based on material genetic engineering" Leading the Ningbo Institute of Materials Technology and Engineering, National Academy of Sciences; 10 “Development of rare earth optical functional materials based on high-throughput structural design”, led by Fujian Institute of Material Structure, Chinese Academy of Sciences; 11 “High-throughput prediction, preparation and preparation of highly efficient catalytic materials “Application”, led by Jilin University; 12 “Integrated Calculation and Preparation of Lightweight High-strength Magnesium Alloy”, led by Shanghai Jiaotong University; 13 “Integrated Computational Design and Preparation of Advanced Titanium-Based Alloys for Aviation”, led by the Institute of Metal Research, Chinese Academy of Sciences; 14 “New Nickel-Based Superalloy Design and Whole Process Integration Preparation”, led by China Aviation Industry Corporation Beijing Aeronautical Materials Research Institute. It is expected that by 2025, the new material design and simulation methods will be continuously optimized, and the new material database will be continuously improved. The theoretical research and production of materials and factory production are expected to achieve the “Made in China 2025” plan.

In summary, the “Material Genome Project” is a new model for advanced material development, and strives to accelerate the discovery, manufacturing and application of materials through high-throughput material calculation, high-throughput material synthesis and detection experiments, and database technology fusion and collaboration. The speed of the R&D process reduces costs.