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Computer simulation study of waterbo...

Yang, Shihai.

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Computer simulation study of waterborne two-component polyurethane film formation.

紀錄類型:	書目-語言資料,印刷品 : Monograph/item
正題名/作者:	Computer simulation study of waterborne two-component polyurethane film formation./
作者:	Yang, Shihai.
面頁冊數:	211 p.
附註:	Adviser: Ras B. Pandey.
Contained By:	Dissertation Abstracts International68-11B.
標題:	Chemistry, Polymer. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3289758
ISBN:	9780549332718

Computer simulation study of waterborne two-component polyurethane film formation.
Yang, Shihai.

Computer simulation study of waterborne two-component polyurethane film formation. - 211 p.

Adviser: Ras B. Pandey.

Thesis (Ph.D.)--The University of Southern Mississippi, 2007.

In this thesis, a coarse-grained computer simulation model is presented to study the film growth and macroscopic morphological feature (film thickness, surface roughness and longitudinal constituent density profile) in a multi-component polymer system. The mixture consists of reactive hydrophobic (H) and polar groups (P) in a reactive aqueous solvent ( A) which is also allowed to evaporate. Characteristics of each component such as hydrophobic and polar interactions, molecular weights, and specific functionality for the covalent bonding are used to describe the waterborne two-component polyurethane (WB 2K-PUR) film growth as an example. Systematic approach is employed to study the film growth step by step starting from the mixture of its basic ingradients. Attempts are made to capture such realistic features as perceived reaction kinetics and polymerization mechanism in the model.

ISBN: 9780549332718Subjects--Topical Terms:

1018428
Chemistry, Polymer.

Computer simulation study of waterborne two-component polyurethane film formation.
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245 1 0 $a Computer simulation study of waterborne two-component polyurethane film formation.
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500 $a Adviser: Ras B. Pandey.
500 $a Source: Dissertation Abstracts International, Volume: 68-11, Section: B, page: 7611.
502 $a Thesis (Ph.D.)--The University of Southern Mississippi, 2007.
520 $a In this thesis, a coarse-grained computer simulation model is presented to study the film growth and macroscopic morphological feature (film thickness, surface roughness and longitudinal constituent density profile) in a multi-component polymer system. The mixture consists of reactive hydrophobic (H) and polar groups (P) in a reactive aqueous solvent ( A) which is also allowed to evaporate. Characteristics of each component such as hydrophobic and polar interactions, molecular weights, and specific functionality for the covalent bonding are used to describe the waterborne two-component polyurethane (WB 2K-PUR) film growth as an example. Systematic approach is employed to study the film growth step by step starting from the mixture of its basic ingradients. Attempts are made to capture such realistic features as perceived reaction kinetics and polymerization mechanism in the model.
520 $a Constituents move stochastically via the Metropolis algorithm to explore thermo-dynamic equilibration while the kinetic reactions are incorporated through flexible covalent bonding (Bond Fluctuation Model) which may arrest the growth before reaching equilibrium. Film thickness grows and its interface evolves and equilibrates as the simulation continues. Power-law dependence is found for the initial growth of film thickness (h) and surface roughness (W) with time (t), i.e., h &prop; tgamma, W &prop; tbeta, with all simulations. In addition to the study of film evolution and surface morphlogy, constituent density profiles along the longitudinal direction are also investigated to develop a deep understanding of film infra-structure as well as to track the post-reaction product distribution. Effects of parameters such as temperature, relative humidity (initial water concentration), stoichiometry (NCO:OH ratio) and reaction rate are examined specifically in these simulations. Qualitative agreements with laboratory observations are found with our simulation results.
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