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Methods for molecular interactions a...

University of California, Davis.

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Methods for molecular interactions and large-scale simulations.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Methods for molecular interactions and large-scale simulations./
作者:	Jeon, Byoungseon.
面頁冊數:	183 p.
附註:	Source: Dissertation Abstracts International, Volume: 69-06, Section: B, page: 3637.
Contained By:	Dissertation Abstracts International69-06B.
標題:	Physics, Molecular. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3317937
ISBN:	9780549671640

Methods for molecular interactions and large-scale simulations.
Jeon, Byoungseon.

Methods for molecular interactions and large-scale simulations. - 183 p.

Source: Dissertation Abstracts International, Volume: 69-06, Section: B, page: 3637.

Thesis (Ph.D.)--University of California, Davis, 2008.

Molecular Dynamics (MD) is one of the powerful methods for studying the complexity of large ensembles of particles in various states of matter. This thesis describes work in advancing selective applications of computational molecular dynamics.

ISBN: 9780549671640Subjects--Topical Terms:

1018648
Physics, Molecular.

Methods for molecular interactions and large-scale simulations.
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245 1 0 $a Methods for molecular interactions and large-scale simulations.
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500 $a Source: Dissertation Abstracts International, Volume: 69-06, Section: B, page: 3637.
502 $a Thesis (Ph.D.)--University of California, Davis, 2008.
520 $a Molecular Dynamics (MD) is one of the powerful methods for studying the complexity of large ensembles of particles in various states of matter. This thesis describes work in advancing selective applications of computational molecular dynamics.
520 $a First, the detailed interaction between methyl-thiol molecules and a Au(111) surface is investigated through extensive state-of-the-art first principles calculations. The quantum simulation results are used to fit a classical many-body surface potential, which can be conveniently implemented into MD simulations of alkane-thiol ensembles on a Au(111) surface. Also a coarse-grained MD code is developed, and the effect of thiol densities and alkane-chain lengths on self-assembled monolayers is examined.
520 $a Second, ultracold neutral plasmas with open boundary are investigated with all pair-wise calculations, parallel TREE, and a mean field potential. Using two-component plasma (TCP) analysis and large-scale parallel processing, simulations of realistically large configurations are conducted. In addition to TCP, the mean field theory facilitates the simple description of background electrons, and full scale simulations of ultracold plasma evolution are presented.
520 $a Finally, two-temperature systems of two-component plasmas with extremely high density and temperatures are examined for thermal mixing and equilibration between the components. Electrostatic interactions are evaluated with periodic boundary conditions, and bare/reduced ion mass simulations are conducted for the balance between numerical efficiency and reliability of simulations.
520 $a These examples of development and applications of MD methods, such as first-principles calculations, force-field development, efficient algorithm implementation, and large-scale molecular simulations, have provided many valuable experiences in the dynamics and energetics of molecular systems. They have also provided specific new studies and results that are valuable to the communities of surface self-assembly, modeling of electrostatic systems, and two-component plasma.
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710 2 $a University of California, Davis. $3 1018682
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