國立高雄大學圖資館 |

語系: 繁體中文

說明(常見問題)

圖資館首頁

登入

回首頁 到查詢結果 [ subject:"Physical chemistry." ]

切換: 標籤 | MARC模式 | ISBD

Electro-optic material design criter...

Tillack, Andreas F.

Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach.
作者:	Tillack, Andreas F.
面頁冊數:	325 p.
附註:	Source: Dissertation Abstracts International, Volume: 77-02(E), Section: B.
附註:	Adviser: Bruce H. Robinson.
Contained By:	Dissertation Abstracts International77-02B(E).
標題:	Physical chemistry.
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3725134
ISBN:	9781339090771

Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach.
Tillack, Andreas F.

Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach. - 325 p.

Source: Dissertation Abstracts International, Volume: 77-02(E), Section: B.

Thesis (Ph.D.)--University of Washington, 2015.

Electro-optic materials enable a wide variety of photonics applications such as micro-scale optical sensors, terahertz spectroscopy, photonic computing, quantum key distribution, and high speed data transmission for computing as well as global telecommunications. Organic 2nd-order non-linear optical (ONLO) materials offer several key advantages for photonic devices such as intrinsically higher bandwidth on the order of THz, lower power consumption, and smaller device structures compared to currently used inorganic materials such as lithium niobate. ONLO materials consist of electro-optic chromophores arranged such that overall, acentric dipole order is present in the material. Crucial insight into the acentric ordering of an ensemble of electro-optic chromophores can be provided by computational modeling. Presented in this dissertation is a coarse-graining (CG) Monte Carlo approach, the Level-of-Detail (LoD) method, enabling the systematic determination of CG model parameters with no adjustable parameters from ab initio quantum mechanical calculations and fully-atomistic force fields. The LoD method's ability to correctly represent all-atom behavior is demonstrated on a diverse range of condensed molecular systems relevant to different aspects of the simulation of electro-optic materials such as the accurate simulation of pi-pi interactions, the incorporation of flexible molecular linkers, and the prediction of dielectric behavior. Details of molecular interactions that determine the extent of acentric order are investigated and the observations and conclusions derived in this thesis culminate in a set of design criteria for construction of future molecules by experimentalists.

ISBN: 9781339090771Subjects--Topical Terms:

708580
Physical chemistry.

Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach.
LDR:02659nmm a2200289 4500 001 476125
005 20160418090158.5
008 160517s2015 ||||||||||||||||| ||eng d
020 $a 9781339090771
035 $a (MiAaPQ)AAI3725134
035 $a AAI3725134
040 $a MiAaPQ $c MiAaPQ
100 1 $a Tillack, Andreas F. $3 730417
245 1 0 $a Electro-optic material design criteria derived from condensed matter simulations using the level-of-detail coarse-graining approach.
300 $a 325 p.
500 $a Source: Dissertation Abstracts International, Volume: 77-02(E), Section: B.
500 $a Adviser: Bruce H. Robinson.
502 $a Thesis (Ph.D.)--University of Washington, 2015.
520 $a Electro-optic materials enable a wide variety of photonics applications such as micro-scale optical sensors, terahertz spectroscopy, photonic computing, quantum key distribution, and high speed data transmission for computing as well as global telecommunications. Organic 2nd-order non-linear optical (ONLO) materials offer several key advantages for photonic devices such as intrinsically higher bandwidth on the order of THz, lower power consumption, and smaller device structures compared to currently used inorganic materials such as lithium niobate. ONLO materials consist of electro-optic chromophores arranged such that overall, acentric dipole order is present in the material. Crucial insight into the acentric ordering of an ensemble of electro-optic chromophores can be provided by computational modeling. Presented in this dissertation is a coarse-graining (CG) Monte Carlo approach, the Level-of-Detail (LoD) method, enabling the systematic determination of CG model parameters with no adjustable parameters from ab initio quantum mechanical calculations and fully-atomistic force fields. The LoD method's ability to correctly represent all-atom behavior is demonstrated on a diverse range of condensed molecular systems relevant to different aspects of the simulation of electro-optic materials such as the accurate simulation of pi-pi interactions, the incorporation of flexible molecular linkers, and the prediction of dielectric behavior. Details of molecular interactions that determine the extent of acentric order are investigated and the observations and conclusions derived in this thesis culminate in a set of design criteria for construction of future molecules by experimentalists.
590 $a School code: 0250.
650 4 $a Physical chemistry. $3 708580
650 4 $a Nanoscience. $3 220425
650 4 $a Materials science. $3 221779
690 $a 0494
690 $a 0565
690 $a 0794
710 2 $a University of Washington. $b Chemistry. $3 730418
773 0 $t Dissertation Abstracts International $g 77-02B(E).
790 $a 0250
791 $a Ph.D.
792 $a 2015
793 $a English
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3725134