ProtoFit 2.1 rev1
ProtoFit is software for modeling the acid/base behavior of surfaces.
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 Double Layer Model (DLM), Constant Capacitance Model (CCM), 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.
What's New in This Release:
· Flexibility in choosing any combination of acidic, basic, and amphoteric surface sites.
· Flexibility in how error weighting is or is not conducted during model optimization.
· Ability to use pHzpc as a constraint in model optimization.
· More data analysis plots including total (water + adsorbent) buffer value, and model surface charge.
· Less dependency on supporting software - ProtoFit-GUI is more portable.
· A built-in text editor is added to ProtoFit-GUI.