A Polarizable Model for Ethylene Oxide
نویسندگان
چکیده
منابع مشابه
A polarizable model for ethylene oxide.
A series of interaction models for ethylene oxide are developed for use in molecular simulation of the thermal properties of both the gas and liquid phases. While it is possible to develop nonpolarizable models to accurately generate either the gas or liquid properties separately, it was not possible to do so using a single model for both phases. A polarizable, rigid all-atom model was develope...
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Rep. Ser. No. 86; DHEW Pub!. No. (NIH) 78-1336), Bethesda, MD, US Department of Health, Education, and Welfare 6Yan Duuren, B.L., Seidman, 1., Melchionne, S. & Kline, S. A. (1985) Carcinogenicity bioassays of bromoacetaldehyde and bromoethanol potential metabolites of dibromoethane. Teratog. Carcinog. Mutagenesis, 5,393-403 7National Toxicology Program (1982) Carcinogenesis Bioassay of 1,2-Dibr...
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deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...
Sterilization by ethylene oxide.
Although sterilization by steam under pressure and by hot air are procedures which are now well understood and efficient when properly conducted, there is an increasing number of objects in medical or surgical use which are too heat labile to be so treated. It is for such items as plastic catheters, disposable plastic syringes, and prostheses that ethylene oxide has been proposed as a convenien...
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We develop, analyze, and simulate a physical model of Li+-ion conduction inside polyethylene oxide (PEO) helical tubes, which are the solvent of LiI salt. The current is due to diffusion and electric interactions with a permanent external field, the PEO charges, and ion-ion interactions. Potential barriers are created in the PEO by loops in structure. We calculate the energy of configurations o...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry B
سال: 2005
ISSN: 1520-6106,1520-5207
DOI: 10.1021/jp051379k