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Metaheuristic-based inverse design of materials--A survey

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Journal of Materiomics 2020年第2期6卷 414-430页

作者： t.warre. liao Guoqiang Li Mechanical&Industrial Engineering Department Louisiana State UniversityBaton RougeLA70803USA

there is a growing interest in the inverse approach to material deign,in which the desired target properties are used as input to identify the atomic identity,composition and structure(ACS)that exhibit such *** an overview,this paper surveys and summarizes previous works in metaheuristicbased inverse design of various *** basics of metaheuristic-based inverse design of materials are presented,including feature identification(fingerprinting),machine learning of ACS→property models(forward design),metaheuristic algorithms for property→ACS predictions(inverse design),and experimental validations,with focus on inverse *** past studies are organized into a two-level hierarchy with how properties are predicted at the higher level,either by first principles,simulation,or machine learning model,and the number of target properties considered at the lower level,either one or more than *** uniqueness and limitation of previous research are discussed and several possible topics for future research are *** review intends to serve as the steppingstone/springboard for those interested in advancing this area of research.

关键词： Inverse design Materials Metaheuristics Machine learning Fingerprinting

Effects of particle size and content of RDX on burning stability of RDXbased propellants

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Defence technology（防务技术） 2022年第7期18卷 1247-1256页

作者： Bin-bin Wang Xin liao Luigi t.DeLuca Wei-dong He School of Chemical Engineering Nanjing University of Science and TechnologyNanjing210094China Key Laboratory of Special Energy Materials Ministry of EducationNanjing210094China SPLab Department of Aerospace EngineeringPolitecnico di Milano(RET)MilanI-20156Italy

Particle size and content of RDX are the two main factors that affect the burning stability of RDX-based propellants. However, these effects and the corresponding mechanisms are still controversial. In this work, we investigated the physicochemical processes during burning and the corresponding mechanisms through the technologies of structure compactness analysis on the base of voidage measurement and theoretical interfacial area estimation, apparent burning rate measurement using closed vessel(CV)and extinguished burning surface characterization relying on interrupted closed vessel(ICV) and scanning electron microscope(SEM). the results indicate that the voidage increased with the increase of RDX content and particle size due to the increasing interfacial area and increasing interface gap size,respectively. the apparent burning rate increased with the increase of RDX particle size because of the decreasing RDX specific surface area on the burning surface, which could decrease the heat absorbing rates of the melting and evaporation processes of RDX in the condensed phase. Similarly, the apparent burning rate decreased with the increase of RDX content at pressures lower than around 55 MPa due to the increasing RDX specific surface area. Whereas, an opposite trend could be observed at pressures higher than around 55 MPa, which was attributed to the increasing heat feedback from the gas phase as the result of the increasing propellant energy. For propellants containing very coarse RDX particles, such as 97.8 and 199.4 μm average size, the apparent burning rate increased stably with a flat extinguished surface at pressures lower than around 30 MPa, while increased sharply above around 30 MPa with the extinguished surface becoming more and more rugged as the pressure increased. In addition, the turning degree of u-p curve increased with the increase of coarse RDX content and particle size, and could be reduced by improving the structure compactness.

关键词： RDX particle Size and content Structure compactness Apparent burning rate Extinguished surface Burning stability

AN APPLICAtION OF FOKKER-PLANCK EQUAtION tO JOSEPHSON JUNCtION

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Acta Mathematica Scientia 1989年第1期9卷 109-120页

作者： G.liao A.F.Laurence A.t.Abawi Department of Mathematics University of Utah Salt Lake City UT 84112Center for Molecular Electronics Carnegie-Mellon University Pittsburg PA 15213Department of Physics University of California San Diego La Jolla CA 92093

A long Josephson junction can be modeled by a perturbed sine-Gordon equation. Based on a soliton perturbation theory, the probability distribution of the velocity of a single soliton, at the presence of a white noise contained in bias current, is studied by the Fokker-Planck method. this approach can be extended to the study of multisolitons.

关键词： soliton perturbation perturbed junction contained modeled Planck normalized Langevin formal

A homogeneous DNA assay by recovering inhibited emission of rare earth ions-doped upconversion nanoparticles

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Journal of Rare Earths 2019年第1期37卷 11-18,M0002页

作者： Yingzhu Zhou Yinghui Chen Hao He iayan liao Hien t.t.Duong Maryam Parviz Dayong Jin Institute for Biomedical Materials and Devices School of Mathematical and Physical Sciences Faculty of Science University of Technology Sydney ARC Research Hub for Integrated Device for End-User Analysis at Low-levels Faculty of Science University of Technology Sydney the Faculty of Pharmacy The University of Sydney

Robust and easy-to-use kits specific for a particular DNA sequence are desirable for early detection of diseases. However, the major challenge with these tests is often the background fluorescence artifacts arising from biological species due to employing UV and visible range of light. Here, we have reported a near-infrared (NIR) fluorescence "turn-on" kit based on rare earth ions doped nanoparticles, upconversion nanoparticles (UCNPs), and gold nanoparticles (AuNPs), which forms a fluorescence-quencher pair,brought together by a hairpin structure through the formation of double-stranded DNA (dsDNA), with quenched upconversion luminescence. In the presence of analytes, the molecular beacon opens to push AuNPs away from UCNPs, with a distance longer than the efficient quenching distance, so that the inhibited upconversion emission will be restored. We demonstrated that this assay provides a homogeneous, facile, simple and highly selective HIV-1 based DNA detection system with restore efficiency up to 85%, and the detection limit of 5 nm.

关键词： Upconversion nanoparticles Gold nanoparticles LREt Homogenous assay DNA assay Fluorescence recovery

Multiscale and multiphysics explorations of the transient deposition processes and additive characteristics during laser 3D printing

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Journal of Materials Science & technology 2021年第18期77卷 196-208页

作者： H.L.Wei F.Q.Liu L.Wei t.t.Liu W.H.liao School of Mechanical Engineering Nanjing University of Science and TechnologyNanjing.210094China State Key Laboratory of Solidification Processing Northwestern Poly technical UniversityXi'an710072China

Laser directed energy deposition(DED)involves complex physical processes,and the trial and error examinations are time consuming and cost *** research paradigm can be reshaped using advanced phenomenological models via computing the spatiotemporal variations of the build *** this work,multi-layer and multi-track laser DED of ti-6 Al-4 V were systematically explored on multiple scales including the 1D track,the 2D layer and the 3D full build considering the complex transport of energy,mass,and momentum in the moving freeform molten *** results showed that convex,nearflat,and wavy builds were generated using gradually larger hatch *** profiles of individual tracks and layers were extracted through the unique advantages of the *** individual tracks exhibited various patterns and rotated with specific inclinations to form distinct layer *** net increments of the deposit generated upon the printing of a new track during the continuous deposition process showed that the smaller hatch spacing caused higher overlap rate of horizontally adjacent tracks but lower remelting rate of vertically adjacent tracks in neighboring *** 3D numerical model was validated with corresponding experiments for various process *** scientific findings can provide useful insights for further researches of DED.

关键词： Additive manufacturing Multi-layer and multi-track Numerical model Build features Molten pool

Influences of residual stress and micro-deformation on microstructures and mechanical properties for ti-6.5Al-3.5Mo-1.5Zr-0.3Si alloy produced by laser powder bed fusion

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Journal of Materials Science & technology 2021年第16期75卷 174-183页

作者： C.C.Zhang H.L.Wei t.t.Liu L.Y.Jiang t.Yang W.H.liao National Joint Engineering Research Center of NC Forming technology and Equipment School of Mechanical EngineeringNanjing University of Science and TechnologyNanjing 210094China

Laser powder bed fusion(LPBF)yields unique advantages during the fabrication of titanium *** the present work,ti-6.5 Al-3.5 Mo-1.5 Zr-0.3 Si alloy specimens with excellent mechanical performances were fabricated by *** as-built specimens displayed relatively high strength and ductility under modest volume energy densities(VEDs),whereas they manifested high strength with low ductility under high *** investigate the key reason of this phenomenon,the specimens were designed with two VEDs ranges of 60 J/mm^(3) and 85 J/mm^(3).Special attention was paid to the influences of residual stress and micro-deformation on microstructures and mechanical properties for the first *** results indicated that the residual stresses and relative density of the 60 J/mm^(3) range specimens were higher than that of the 85 J/mm3 range *** multiplication and dislocation movement promoted by the residual stress were hindered by the initialα’phase grain boundary(prior-α’GB),leading to the formation ofα’metastable *** mean tensile strength and elongation of the 60 J/mm^(3) range specimens were 1248.1 MPa and 12.3%,respectively,whereas the corresponding values for the 85 J/mm^(3) range specimens were 1405.3 MPa,5.0%,*** deformation,the strength and ductility of the specimens were first improved by lamellar structures generated from prior-α’phases,and then effectively enhanced by the interaction between the{10–12}twins and ***,pores significantly reduced the ductility;hence,high VED specimens with large twins and numerous large pores increased the strength and reduce the ductility.

关键词： Laser powder bed fusion ti-6.5Al-3.5Mo-1.5Zr-0.3Si alloy Residual stress twin Mechanical properties

Progress in the extraction and separation of rare earths and related metals with novel extractants: A review

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Science China(technological Sciences) 2018年第9期61卷 1319-1328页

作者： KUANG Shengting liao WuPing State Key Laboratory of Rare Earth Resource Utilization ERC for the Separation and Purification of REs and Thorium Changchun Institute of Applied Chemistry Chinese Academy of Sciences School of Applied Chemistry and Engineering University of Science and Technology of China

Rare earths(REs) play a key role in high-tech fields and the associated thorium is a vital element for nuclear energy. However, to be used in high-tech industry or nuclear energy, these elements must first be recovered from the deposits and purified. As solvent extraction is the main technology for the recovery and purification of the metals, the review mainly presents our recent works on the extraction and separation of tetravalent cerium cation by neutral α-aminophosphonates, the individual rare earth separation by α-aminophosphonic acids, and the continuous preparation of high-purity thorium. the extraction and separation of some other metals are also discussed.

关键词： rare earths extraction separation extractants thorium

More than six hundred new families of Newtonian periodic planar collisionless three-body orbits

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Science China(Physics,Mechanics & Astronomy) 2017年第12期60卷 63-69页

作者： XiaoMing Li ShiJun liao School of Naval Architecture Ocean and Civil Engineering Shanghai Jiaotong University Shanghai 200240 China MoE Key Laboratory in Scientific and Engineering Computing Shanghai 200240 China

the famous three-body problem can be traced back to Isaac Newton in the 1680 s. In the 300 years since this "three-body problem"was first recognized, only three families of periodic solutions had been found, until 2013 when ˇSuvakov and Dmitraˇsinovi′c [***. Lett. 110, 114301(2013)] made a breakthrough to numerically find 13 new distinct periodic orbits, which belong to 11 new families of Newtonian planar three-body problem with equal mass and zero angular momentum. In this paper, we numerically obtain 695 families of Newtonian periodic planar collisionless orbits of three-body system with equal mass and zero angular momentum in case of initial conditions with isosceles collinear configuration, including the well-known figure-eight family found by Moore in 1993, the 11 families found by ˇSuvakov and Dmitraˇsinovi′c in 2013, and more than 600 new families that have never been reported, to the best of our knowledge. With the definition of the average period t = t=Lf, where Lf is the length of the so-called "free group element", these 695 families suggest that there should exist the quasi Kepler's third law t* ≈ 2:433 ± 0:075 for the considered case, where t*= t|E|^(3/2) is the scale-invariant average period and E is its total kinetic and potential energy,respectively. the movies of these 695 periodic orbits in the real space and the corresponding close curves on the "shape sphere"can be found via the website: http://***/three-body/***.

关键词： three-body problem periodic orbits clean numerical simulation(CNS)

REMARKS ON tHE CAUCHY PROBLEM OF tHE ONE-DIMENSIONAL VISCOUS RADIAtIVE AND REACtIVE GAS

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Acta Mathematica Scientia 2020年第4期40卷 1020-1034页

作者： Yongkai liao Institute of Applied Physics and Computational Mathematics Beijing 100088China

this paper is concerned with the large-time behavior of solutions to the Cauchy problem of a one-dimensional viscous radiative and reactive *** on the elaborate energy estimates,we develop a new approach to derive the upper bound of the absolute temperature by avoiding the use of auxiliary functions Z(t)and W(t)introduced by liao and Zhao[*** Equations,2018,265(5):2076-2120].Our results also improve upon the results obtained in liao and Zhao[*** Equations,2018,265(5):2076-2120].

关键词： large-time behavior viscous radiative and reactive gas Cauchy problem large initial data