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231223s2008 xx |||||o 00| ||eng c |
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|a 10.1021/la802494b
|2 doi
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|a eng
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|a Yang, Lu
|e verfasserin
|4 aut
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|a Surface polarity of beta-HMX crystal and the related adhesive forces with Estane binder
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|c 2008
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 23.03.2009
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Here I present the results on the study of surface properties of beta-HMX crystal utilizing molecular dynamics simulations. The surface polarity of three principal crystal surfaces, (011), (010), and (110), is investigated by measuring the water contact angles. The calculated contact angles are in excellent agreement with the values measured by experiment and show that the surface polarity of three crystal surfaces are different. The free energies and forces of detaching an Estane chain (with and without surrounding nitroplasticizer molecules) from the three principal crystal surfaces are also calculated using the umbrella sampling method. I find that the force for Estane detachment increases with the increasing HMX surface polarity. In addition, my results show that the nitroplasticizer also plays an important role in the adhesion between Estane and HMX surfaces
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|a Journal Article
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 24(2008), 23 vom: 02. Dez., Seite 13477-82
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