文献类型：期刊文献

英文题名：Mechanical properties and peculiarities of molecular crystals

作者：Awad, Wegood M.[1];Davies, Daniel W.[2];Kitagawa, Daichi[3];Mahmoud Halabi, Jad[1];Al-Handawi, Marieh B.[1];Tahir, Ibrahim[1];Tong, Fei[4,5];Campillo-Alvarado, Gonzalo[2];Shtukenberg, Alexander G.[6];Alkhidir, Tamador[7,18];Hagiwara, Yuki;Almehairbi, Mubarak[7];Lan, Linfeng[9];Hasebe, Shodai[17];Karothu, Durga Prasad[1,15];Mohamed, Sharmarke[7,18];Koshima, Hideko[8];Kobatake, Seiya[3];Diao, Ying[2];Chandrasekar, Rajadurai[10];Zhang, Hongyu[9];Sun, Changquan Calvin[11];Bardeen, Christopher[12];Al-Kaysi, Rabih O.[13,14];Kahr, Bart[6];Naumov, Pance[1,6,15,16]

机构：[1]New York Univ Abu Dhabi, Smart Mat Lab, POB 129188, Abu Dhabi, U Arab Emirates;[2]Univ Illinois, Dept Chem & Biomol Engn, 600 S Mathews Ave, Urbana, IL 61801 USA;[3]Osaka Metropolitan Univ, Grad Sch Engn, Dept Chem & Bioengn, 3-3-138 Sugimoto,Sumiyoshi Ku, Osaka 5588585, Japan;[4]East China Univ Sci & Technol, Inst Fine Chem,Key Lab Adv Mat, Feringa Nobel Prize Scientist Joint Res Ctr, Frontiers Sci Ctr Materiobiol & Dynam Chem,Sch Ch, Shanghai, Peoples R China;[5]East China Univ Sci & Technol, Inst Fine Chem,Joint Int Res Lab Precis Chem & Mo, Feringa Nobel Prize Scientist Joint Res Ctr, Frontiers Sci Ctr Materiobiol & Dynam Chem,Sch Ch, Shanghai, Peoples R China;[6]New York Univ, Mol Design Inst, Dept Chem, New York, NY 10012 USA;[7]Khalifa Univ Sci & Technol, Dept Chem, Green Chem & Mat Modelling Lab, Abu Dhabi, U Arab Emirates;[8]Waseda Univ, Res Org Nano & Life Innovat, Tokyo, Japan;[9]Jilin Univ, State Key Lab Supramol Struct & Mat, 2699 Qianjin St, Changchun 130012, Peoples R China;[10]Univ Hyderabad, Sch Chem, Adv Organ Photon Mat & Technol Lab, Hyderabad, India;[11]Univ Minnesota, Coll Pharm, Dept Pharmaceut, Pharmaceut Mat Sci & Engn Lab, Minneapolis, MN 55455 USA;[12]Univ Calif Riverside, Dept Chem, 501 Big Springs Rd, Riverside, CA 92521 USA;[13]King Saud Bin Abdulaziz Univ Hlth Sci KSAU HS, Coll Sci & Hlth Profess, Riyadh, Saudi Arabia;[14]Minist Natl Guard Hlth Affairs, King Abdullah Int Med Res Ctr KAIMRC, Riyadh, Saudi Arabia;[15]New York Univ Abu Dhabi, Ctr Smart Engn Mat, POB 129188, Abu Dhabi, U Arab Emirates;[16]Macedonian Acad Sci & Arts, Res Ctr Environm & Mat, Bul Krste Misirkov 2, MK-1000 Skopje, North Macedonia;[17]Waseda Univ, Grad Sch Adv Sci & Engn, Tokyo, Japan;[18]Khalifa Univ Sci & Technol, Adv Mat Chem Ctr AMCC, POB 127788, Abu Dhabi, U Arab Emirates

年份：2023

卷号：52

期号：9

起止页码：3098

外文期刊名：CHEMICAL SOCIETY REVIEWS

收录：;EI(收录号：20231713955207);WOS:【SCI-EXPANDED(收录号:WOS:000973742800001)】；

基金：P. N. thanks New York University Abu Dhabi for the financial support of the research performed in the Smart Materials Lab over the past ten years (2012-2022). This material is based upon works supported by Tamkeen under NYUAD RRC Grant No. CG011 (Center for Smart Engineering Materials).

语种：英文

外文关键词：Computation theory - Density functional theory - Ductile fracture - Elastic moduli - Fracture toughness - Machine learning - Molecular crystals - Molecules - Reaction kinetics - Single crystals - X ray crystallography

摘要：In the last century, molecular crystals functioned predominantly as a means for determining the molecular structures via X-ray diffraction, albeit as the century came to a close the response of molecular crystals to electric, magnetic, and light fields revealed that the physical properties of molecular crystals were as rich as the diversity of molecules themselves. In this century, the mechanical properties of molecular crystals have continued to enhance our understanding of the colligative responses of weakly bound molecules to internal frustration and applied forces. Here, the authors review the main themes of research that have developed in recent decades, prefaced by an overview of the particular considerations that distinguish molecular crystals from traditional materials such as metals and ceramics. Many molecular crystals will deform themselves as they grow under some conditions. Whether they respond to intrinsic stress or external forces or interactions among the fields of growing crystals remains an open question. Photoreactivity in single crystals has been a leading theme in organic solid-state chemistry; however, the focus of research has been traditionally on reaction stereo- and regio-specificity. However, as light-induced chemistry builds stress in crystals anisotropically, all types of motions can be actuated. The correlation between photochemistry and the responses of single crystals-jumping, twisting, fracturing, delaminating, rocking, and rolling-has become a well-defined field of research in its own right: photomechanics. The advancement of our understanding requires theoretical and high-performance computations. Computational crystallography not only supports interpretations of mechanical responses, but predicts the responses itself. This requires the engagement of classical force-field based molecular dynamics simulations, density functional theory-based approaches, and the use of machine learning to divine patterns to which algorithms can be better suited than people. The integration of mechanics with the transport of electrons and photons is considered for practical applications in flexible organic electronics and photonics. Dynamic crystals that respond rapidly and reversibly to heat and light can function as switches and actuators. Progress in identifying efficient shape-shifting crystals is also discussed. Finally, the importance of mechanical properties to milling and tableting of pharmaceuticals in an industry still dominated by active ingredients composed of small molecule crystals is reviewed. A dearth of data on the strength, hardness, Young's modulus, and fracture toughness of molecular crystals underscores the need for refinement of measurement techniques and conceptual tools. The need for benchmark data is emphasized throughout.