ProtoFit A program for optimizing surface protonation models
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simulate optimize optimization optimize protonation model simulate protonation model protonation model optimization

ProtoFit Description

A program for optimizing surface protonation models ProtoFit is a tool for optimization of surface protonation models from acid-base titration data. The software consists of two parts: ProtoFit, which is the program for model parameter optimization and simulation; and ProtoFit-GUI, a graphical user interface to ProtoFit with data and model visualization capabilities. ProtoFit-GUI provides for easy simulation of titrations and graphical comparison of model with measurements. ProtoFit can be used to optimize surface protonation models with up to four discrete surface sites. The models may include the Constant Capacitance Model (CCM), Double Layer Model (DLM), Donnan Shell Model (DSM), and a non-electrostatic model (NEM). Activity coefficients can be modeled by the Davies, Truesdell-Jones, and Extended Debye-Huckel equations, or it can be assumed that activity coefficients equal 1. Requirements: · Tcl What's New in This Release: · A bug caused the contribution of basic functional groups to surface charge to be incorrectly calculated in earlier releases. This has been fixed.

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