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    A Three Dimensional Quantitative Structure Tribo Ability Relationship Model

    Source: Journal of Tribology:;2015:;volume( 137 ):;issue: 002::page 21802
    Author:
    Gao, Xinlei
    ,
    Wang, Zhan
    ,
    Zhang, Hong
    ,
    Dai, Kang
    DOI: 10.1115/1.4029388
    Publisher: The American Society of Mechanical Engineers (ASME)
    Abstract: The prediction of lubrication characteristics for compounds through tribological models would aid in the discovery of new lubricant additives and improved lubricant design. But until recently, the field of tribological prediction has been sparse and not systematic. Tribological processes are complex and involve molecular energy exchange as well as conformation transitions. We have developed a platform of a “quantitative structure triboability relationship (QSTR),â€‌ which enables us to introduce welldeveloped quantitative structure–activity relationships (QSAR) methods into tribology systematically. The present study applies “evaluation of infrared vibrationbasedâ€‌ (EVA) descriptors, which are threedimensional (3D) QSAR descriptors to simulate infrared (IR) vibration properties of molecules, in order to establish the QSTR prediction model. As structural changes take place under friction loads, the EVA descriptors characterize both molecular energy and conformations. The results show a strong correlation and robust predictability of the EVA model to tribological parameters. The approach paves a way to a systematic QSTR.
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      A Three Dimensional Quantitative Structure Tribo Ability Relationship Model

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    http://yetl.yabesh.ir/yetl1/handle/yetl/159809
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    contributor authorGao, Xinlei
    contributor authorWang, Zhan
    contributor authorZhang, Hong
    contributor authorDai, Kang
    date accessioned2017-05-09T01:24:06Z
    date available2017-05-09T01:24:06Z
    date issued2015
    identifier issn0742-4787
    identifier othertrib_137_02_021802.pdf
    identifier urihttp://yetl.yabesh.ir/yetl/handle/yetl/159809
    description abstractThe prediction of lubrication characteristics for compounds through tribological models would aid in the discovery of new lubricant additives and improved lubricant design. But until recently, the field of tribological prediction has been sparse and not systematic. Tribological processes are complex and involve molecular energy exchange as well as conformation transitions. We have developed a platform of a “quantitative structure triboability relationship (QSTR),â€‌ which enables us to introduce welldeveloped quantitative structure–activity relationships (QSAR) methods into tribology systematically. The present study applies “evaluation of infrared vibrationbasedâ€‌ (EVA) descriptors, which are threedimensional (3D) QSAR descriptors to simulate infrared (IR) vibration properties of molecules, in order to establish the QSTR prediction model. As structural changes take place under friction loads, the EVA descriptors characterize both molecular energy and conformations. The results show a strong correlation and robust predictability of the EVA model to tribological parameters. The approach paves a way to a systematic QSTR.
    publisherThe American Society of Mechanical Engineers (ASME)
    titleA Three Dimensional Quantitative Structure Tribo Ability Relationship Model
    typeJournal Paper
    journal volume137
    journal issue2
    journal titleJournal of Tribology
    identifier doi10.1115/1.4029388
    journal fristpage21802
    journal lastpage21802
    identifier eissn1528-8897
    treeJournal of Tribology:;2015:;volume( 137 ):;issue: 002
    contenttypeFulltext
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    DSpace software copyright © 2002-2015  DuraSpace
    نرم افزار کتابخانه دیجیتال "دی اسپیس" فارسی شده توسط یابش برای کتابخانه های ایرانی | تماس با یابش
    yabeshDSpacePersian