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Towards Biomimicking Wood: Fabricated Free-standing Films of Nanocellulose, Lignin, and a Synthetic Polycation

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Multiscale Computational Study of Cellulose Acetate-Water Miscibility: Insights from Molecularly Informed

My V T Nguyen¹, Nicholas Sherck², Stephan Köhler³

¹Department of Chemical Engineering, University of California, Santa Barbara, California 93106, United States.

Biomacromolecules

|August 8, 2024

Summary

This summary is machine-generated.

This study introduces a new computational model for cellulose acetate (CA) to predict its water solubility. The model accurately captures CA

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Methods for the Self-integration of Megamolecular Biopolymers on the Drying Air-LC Interface

Methods for the Self-integration of Megamolecular Biopolymers on the Drying Air-LC Interface

Published on: April 7, 2017

Area of Science:

Polymer Science
Computational Chemistry
Materials Science

Background:

Cellulose acetate (CA) is a biodegradable polymer with diverse applications.
Understanding CA's phase behavior in aqueous solutions is crucial for its effective use.
Current methods for predicting CA solubility can be limited.

Purpose of the Study:

To develop a molecularly informed field-theoretic model for cellulose acetate.
To predict the miscibility window of CA in aqueous solutions.
To investigate the influence of the degree of substitution (DS) on CA's phase behavior.

Main Methods:

Utilized a relative entropy coarse-graining framework.
Integrated atomistic details into field-theoretic simulations.
Calculated CA's miscibility window as a function of DS.

Main Results:

The model accurately predicts CA's phase behavior, including its unique miscibility at intermediate substitution.
The model captures the influence of DS on CA's water solubility without experimental input.
Probed CA solution behavior based on the relative DS at specific alcohol sites (C2, C3, C6).

Conclusions:

The developed model offers an efficient approach to predict CA's phase behavior.
This molecularly informed field-theoretic model complements experimental studies.
The findings facilitate the rational design of water-soluble CA for advanced applications.