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Free energy perturbation method for ...

Joshi, Abhijeet.

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Free energy perturbation method for measuring elastic constants of liquid crystals.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Free energy perturbation method for measuring elastic constants of liquid crystals./
作者:	Joshi, Abhijeet.
面頁冊數:	96 p.
附註:	Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.
Contained By:	Dissertation Abstracts International76-01B(E).
標題:	Engineering, Chemical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3636315
ISBN:	9781321178722

Free energy perturbation method for measuring elastic constants of liquid crystals.
Joshi, Abhijeet.

Free energy perturbation method for measuring elastic constants of liquid crystals. - 96 p.

Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.

Thesis (Ph.D.)--The University of Wisconsin - Madison, 2014.

This item must not be sold to any third party vendors.

There is considerable interest in designing liquid crystals capable of yielding specific morphological responses in confined environments, including capillaries and droplets. The morphology of a liquid crystal is largely dictated by the elastic constants, which are difficult to measure and are only available for a handful of substances. In this work, a first-principles based method is proposed to calculate the Frank elastic constants of nematic liquid crystals directly from atomistic models. These include the standard splay, twist and bend deformations, and the often-ignored but important saddle-splay constant. The proposed method is validated using a well-studied Gay-Berne(3,5,2,1) model; we examine the effects of temperature and system size on the elastic constants in the nematic and smectic phases. We find that our measurements of splay, twist, and bend elastic constants are consistent with previous estimates for the nematic phase. We further outline the implementation of our approach for the saddle-splay elastic constant, and find it to have a value at the limits of the Ericksen inequalities. We then proceed to report results for the elastic constants commonly known liquid crystals namely 4-pentyl-4'-cynobiphenyl (5CB) using atomistic model, and show that the values predicted by our approach are consistent with a subset of the available but limited experimental literature.

ISBN: 9781321178722Subjects--Topical Terms:

1018531
Engineering, Chemical.

Free energy perturbation method for measuring elastic constants of liquid crystals.
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100 1 $a Joshi, Abhijeet. $3 3170837
245 1 0 $a Free energy perturbation method for measuring elastic constants of liquid crystals.
300 $a 96 p.
500 $a Source: Dissertation Abstracts International, Volume: 76-01(E), Section: B.
500 $a Advisers: Juan J. de Pablo; Nicholas L. Abbott.
502 $a Thesis (Ph.D.)--The University of Wisconsin - Madison, 2014.
506 $a This item must not be sold to any third party vendors.
520 $a There is considerable interest in designing liquid crystals capable of yielding specific morphological responses in confined environments, including capillaries and droplets. The morphology of a liquid crystal is largely dictated by the elastic constants, which are difficult to measure and are only available for a handful of substances. In this work, a first-principles based method is proposed to calculate the Frank elastic constants of nematic liquid crystals directly from atomistic models. These include the standard splay, twist and bend deformations, and the often-ignored but important saddle-splay constant. The proposed method is validated using a well-studied Gay-Berne(3,5,2,1) model; we examine the effects of temperature and system size on the elastic constants in the nematic and smectic phases. We find that our measurements of splay, twist, and bend elastic constants are consistent with previous estimates for the nematic phase. We further outline the implementation of our approach for the saddle-splay elastic constant, and find it to have a value at the limits of the Ericksen inequalities. We then proceed to report results for the elastic constants commonly known liquid crystals namely 4-pentyl-4'-cynobiphenyl (5CB) using atomistic model, and show that the values predicted by our approach are consistent with a subset of the available but limited experimental literature.
590 $a School code: 0262.
650 4 $a Engineering, Chemical. $3 1018531
650 4 $a Physics, Molecular. $3 1018648
690 $a 0542
690 $a 0609
710 2 $a The University of Wisconsin - Madison. $b Chemical Engineering. $3 2094015
773 0 $t Dissertation Abstracts International $g 76-01B(E).
790 $a 0262
791 $a Ph.D.
792 $a 2014
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3636315