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A cellular automata model of acid dissociation

Kier, Lemont B., Cheng, Chao-Kun, Tute, Michael, Seybold, Paul G. (1998) A cellular automata model of acid dissociation. Journal of Chemical Information and Computer Sciences, 38 (2). pp. 271-275. ISSN 0095-2338. (doi:10.1021/ci970039w) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:17397)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://dx.doi.org/10.1021/ci970039w

Abstract

A dynamic cellular automata model that simulates the dissociation of an organic acid in solution is described. In the model, acids are represented by a novel cell type in which one face corresponds to the dissociating carboxylic acid group and the remaining faces represent the anionic portion of the acid. Simulations are described that analyze the effects of variable acid strength, changes of solvent temperature, and environmental influences, such as the presence of cosolutes and other acids. Several general features of acid dissociation in solution are replicated by the model and some additional aspects are examined. As a rule, additional solutes depress acid dissociation, the effect being greatest when the added cosolute is Lipophilic, as might occur, for example, in a biological system. In mixtures of two different acids, the dissociation of each is suppressed, the weaker acid experiencing the greater suppression.

Item Type: Article
DOI/Identification number: 10.1021/ci970039w
Subjects: Q Science
Q Science > QD Chemistry
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: M.A. Ziai
Date Deposited: 29 Jun 2011 08:10 UTC
Last Modified: 16 Nov 2021 09:55 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/17397 (The current URI for this page, for reference purposes)

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