Inverse temperature-dependent pathway of cellulose decrystallization in trifluoroacetic acid
Article Abstract:
A new route is described for rapid decrystallization of cellulose without esterification or morphology change on the macrofiber in trifluoroacetic acid (TFA). The esterification of TFA monomers on the external surface of crystalline cellulose, agglomeration of cellulose macrofibrils as well as water released from the esterification reaction has prevented the diffusion rate of TFA into the cellulose crystalline region and decreased the TFA swelling capability at higher temperatures.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Computational study on the relative acidity of acetic acid by the QM/MM method combined with the theory of energy representation
Article Abstract:
The quantum mechanical/molecular mechanical (QM/MM) method is combined with the theory of energy representation (ER) to study the acidity of acetic acid in aqueous solution. The analysis has shown that the QM/MM-ER method provides an adequate description for the solvation free energies related to the acidity/basicity calculations of organic molecules.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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Acetic acid-water interaction in solid interfaces
Article Abstract:
The adsorption of acetic acid on a proton-ordered water ice surface is modeled using periodic plane-waves density-functional theory. The resulting quantum electronic density of states are compared to metastable impact electron spectroscopy results and lead to selection of the most plausible structures of acetic acid on water ice.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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