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Characterization of Pressure Effects on the Cohesive Properties and Structure of Hexane and Polyethylene Using Molecular Dynamics Simulations

✍ Scribed by Moeed Shahamat; Alejandro D. Rey

Book ID
115559928
Publisher
John Wiley and Sons
Year
2012
Tongue
English
Weight
593 KB
Volume
21
Category
Article
ISSN
1022-1344

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Characterization of Pressure Effects on
Characterization of Pressure Effects on the Cohesive Properties and Structure of Hexane and Polyethylene Using Molecular Dynamics Simulations
✍ Moeed Shahamat; Alejandro D. Rey 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 593 KB

## Abstract Molecular dynamics (MD) simulations using the OPLS‐AA force field are conducted to compute pressure‐ and molecular‐weight‐dependence of Hildebrand's solubility parameters of hexane and high‐density polyethylene (HDPE) at high pressures. The pressure dependence investigation also capture