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Fully Atomistic Molecular Dynamics Simulations of Hydroxyl-Terminated Polybutadiene with Insights into Hydroxyl Aggregation

Tow, GM; Maginn, EJ

Maginn, EJ (corresponding author), Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 USA.

MACROMOLECULES, 2020; 53 (7): 2594

Abstract

A fully atomistic model designed to reproduce the molecular weight and average functionality typical of commercial hydroxyl-terminated polybutadiene (......

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