This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advance...This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis （RFA） scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks： structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function, The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed： （1） function and structure are not fully decoupled and （2） the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.展开更多
High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and...High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and to search for target materials with desired properties via appropriate materials descriptors in a high-throughput fashion, which shares the same idea with the materials genome approach. This article reviews recent progress of discovering and developing new functional materials using high-throughput computational materials design approach. Emphasis is placed on the rational design of high-throughput screening procedure and the development of appropriate materials descriptors, concentrating on the electronic and magnetic properties of functional materials for various types of industrial applications in nanoelectronics.展开更多
The author’s perspective on Materials Genome is presented in this paper through several related projects.Current thermodynamic and kinetic databases of multicomponent materials consist of Gibbs energy functions and a...The author’s perspective on Materials Genome is presented in this paper through several related projects.Current thermodynamic and kinetic databases of multicomponent materials consist of Gibbs energy functions and atomic mobility of individual phases as functions of temperature,composition,and sometimes pressure,i.e.,with the individual phases based on crystal structures as the genome(building blocks)of materials.It is articulated that if an individual phase has its internal configurations,such as magnetic spin configurations and ferroelectric polarization,change significantly with respect to temperature,stress,and magnetic and electric fields,then those individual configurations instead should be considered as the genome of the individual phase.The‘‘mutation’’of an individual phase is governed by the entropy of mixing among the individual stable and metastable configurations,named as microstate configurational entropy,and responsible to anomalies in individual phases.Our ability to tailor the properties of those individual configurations as a function of compositions is the key for the design of materials.展开更多
The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is po...The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is possible at present,at a fraction of the cost with the help of existing advanced computer technology.According to the authors’understanding to the event,this article will first give a brief discussion on the origin of material genome,its scientific implication,research significance,and the far-reaching influence of materials genome study to the developments of materials science and human society.Then,the subsequent contents will introduce the research progresses of the related works carried out by the authors’research group over the last decade,on the first-principles studies of crystalline materials genome.The highlights are focused on the method implementations for configuration optimization of lattice structure,first-principles calculations of various physical parameters on elastic,electronic,dielectric,and thermodynamic properties,and simulations of phase transition and particle transport in solids.The technical details for extending these methods to low-dimensional crystalline materials are also discussed.The article concludes with an outlook on the prospect of materials genome research.展开更多
基金financially supported by the 863 Program(No.2015AA020941)the National Natural Science Foundation of China(Nos.21474003 and 91427304)+1 种基金National Science Foundation of USA(Nos.DMR-0906898 and DMR-1408872)the Joint-Hope Education Foundation.W.B.Z.acknowledges support from the National"1000 Plan(Youth)"of China
文摘This essay discusses some preliminary thoughts on the development of a rational and modular approach for molecular design in soft matter engineering and proposes ideas of structural and functional synthons for advanced functional materials. It echoes the Materials Genome Initiative by practicing a tentative retro-functional analysis （RFA） scheme. The importance of hierarchical structures in transferring and amplifying molecular functions into macroscopic properties is recognized and emphasized. According to the role of molecular segments in final materials, there are two types of building blocks： structural synthon and functional synthon. Guided by a specific structure for a desired function, these synthons can be modularly combined in various ways to construct molecular scaffolds. Detailed molecular structures are then deduced, designed and synthesized precisely and modularly. While the assembled structure and property may deviate from the original design, the study may allow further refinement of the molecular design toward the target function, The strategy has been used in the development of soft fullerene materials and other giant molecules. There are a few aspects that are not yet well addressed： （1） function and structure are not fully decoupled and （2） the assembled hierarchical structures are sensitive to secondary interactions and molecular geometries across different length scales. Nevertheless, the RFA approach provides a starting point and an alternative thinking pathway by provoking creativity with considerations from both chemistry and physics. This is particularly useful for engineering soft matters with supramolecular lattice formation, as in giant molecules, where the synthons are relatively independent of each other.
基金support by National Science Foundation under award number ACI-1550404American Chemical Society Petroleum Research Fund under the award number 55481-DNI6+1 种基金Global Research Outreach(GRO)Program of Samsung Advanced Institute of Technology under the award number 20164974the Vannevar Bush Faculty Fellowship program sponsored by the Basic Research Office of the Assistant Secretary of Defense for Research and Engineering under the Office of Naval Research grant N00014-16-1-2569
文摘High-throughput computational materials design provides one efficient solution to accelerate the discovery and development of functional materials. Its core concept is to build a large quantum materials repository and to search for target materials with desired properties via appropriate materials descriptors in a high-throughput fashion, which shares the same idea with the materials genome approach. This article reviews recent progress of discovering and developing new functional materials using high-throughput computational materials design approach. Emphasis is placed on the rational design of high-throughput screening procedure and the development of appropriate materials descriptors, concentrating on the electronic and magnetic properties of functional materials for various types of industrial applications in nanoelectronics.
基金supported by the National Science Foundation(DMR-1006557)the National Energy Technology Lab(2010-SC-RES-30033026)+1 种基金the Army Research Lab(W911NF-08-2-0064)the Office of Navy Research Office(N0014-07-1-0638)
文摘The author’s perspective on Materials Genome is presented in this paper through several related projects.Current thermodynamic and kinetic databases of multicomponent materials consist of Gibbs energy functions and atomic mobility of individual phases as functions of temperature,composition,and sometimes pressure,i.e.,with the individual phases based on crystal structures as the genome(building blocks)of materials.It is articulated that if an individual phase has its internal configurations,such as magnetic spin configurations and ferroelectric polarization,change significantly with respect to temperature,stress,and magnetic and electric fields,then those individual configurations instead should be considered as the genome of the individual phase.The‘‘mutation’’of an individual phase is governed by the entropy of mixing among the individual stable and metastable configurations,named as microstate configurational entropy,and responsible to anomalies in individual phases.Our ability to tailor the properties of those individual configurations as a function of compositions is the key for the design of materials.
基金supported by the National Basic Research Program of China(2006CB605103,2011CB606403)the National Natural Science Foundation of China(50072035,50472085,51071149)
文摘The US President Obama launched the Materials Genome Initiative on June 24,2011,aimed at speeding up the pace of discovering,developing,manufacturing,and deploying advanced materials by at least twice as fast as is possible at present,at a fraction of the cost with the help of existing advanced computer technology.According to the authors’understanding to the event,this article will first give a brief discussion on the origin of material genome,its scientific implication,research significance,and the far-reaching influence of materials genome study to the developments of materials science and human society.Then,the subsequent contents will introduce the research progresses of the related works carried out by the authors’research group over the last decade,on the first-principles studies of crystalline materials genome.The highlights are focused on the method implementations for configuration optimization of lattice structure,first-principles calculations of various physical parameters on elastic,electronic,dielectric,and thermodynamic properties,and simulations of phase transition and particle transport in solids.The technical details for extending these methods to low-dimensional crystalline materials are also discussed.The article concludes with an outlook on the prospect of materials genome research.
