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Full-Text Articles in Physical Sciences and Mathematics
Tools For Understanding Static Structure Factors And Their Application To Simulations Of Liquids, Travis Mackoy
Tools For Understanding Static Structure Factors And Their Application To Simulations Of Liquids, Travis Mackoy
Graduate Research Theses & Dissertations
Molecular dynamics (MD) simulations can be used to compute static structure factors (��(��)) and provide an interpretation of the underlying periodic atomic ordering. MD simulations complement experimentally measured ��(��) by allowing qualitative assignment of peaks to various ordering, such as cation-anion ordering in ionic liquids, via decomposition of ��(��) into partial ��(��). Here we present a method for classifying interatomic distances that allows for quantitative peak assignment and visualization of atoms that contribute most to each peak in calculated ��(��) for soft materials. The method is illustrated by investigating ��(��) for the ionic liquid 1-butyl-1-methyl-pyrrolidinium bis(trifluoromethylsulfonyl)imide (C4C1pyrrTFSI), which shows two …
Direct Polymer Grafting As A Method Of Maintaining The Mechanical Properties Of Cellulose Nanocrystals In The Presence Of Moisture, Mary Elizabeth Breen-Lyles
Direct Polymer Grafting As A Method Of Maintaining The Mechanical Properties Of Cellulose Nanocrystals In The Presence Of Moisture, Mary Elizabeth Breen-Lyles
Graduate Research Theses & Dissertations
Cellulose nanocrystals (CNCs) are a distinctive nanomaterial derived from cellulose, the most abundant natural polymer on Earth, and the primary reinforcing structural component of cellulose fibrils found within the plant cell wall. These nanocrystals exhibit mechanical properties comparable to synthetic aramid fibers but are advantageous as they are biodegradable, renewable, and can be produced sustainably as they are predominantly extracted from naturally occurring cellulosic materials. These qualities make it a sustainable, highly renewable and environmentally friendly material to be used in place of synthetic materials in a variety of applications. With their high surface area to volume ratio, low level …