pytoughreact 0.9.3

Python Library for automating reaction simulations using TOUGHREACT, TMVOC and TMVOC-BIO

Why PyTOUGHREACT

PyTOUGHREACT was borne out of the need to automatically undertake a lot of simulations with the TOUGHREACT, TMVOC and TMVOC-BIO softwares developed by the Lawrence Berkeley National Laboratory (LBNL). It was noticed at the time that to carry out multiple simulations for uncertainty quantifications involved storing multiple files on ones local system and attempting to name them descriptively. This was time consuming and importantly was subject to human errors and mistakes.

A similar tool exists for TOUGH3 with PyTOUGH and PyTOUGHREACT extends its capability to TOUGHREACT with additional capabilities for plotting. Details of how PyTOUGH works can be found here https://github.com/acroucher/PyTOUGH/blob/master/doc/PyTOUGH-guide.pdf and is essential to understand how it works before using PyTOUGHREACT.

What is TOUGHREACT / TMVOC and TMVOC-BIO

TOUGHREACT

TOUGHREACT is a multiphase, multicomponent non-isothermal simulator that utilizes coupled numerical modeling methods to the solution of fluid, heat, solute and chemical reaction equations. It has wide applicability in many subsurface problems such as waste disposal and acid mine drainage remediation. Full information on how the software functions can be found here https://www.osti.gov/servlets/purl/834237

TMVOC

TMVOC is another multicomponent nonisothermal simulator by LBNL designed for the simulation of flow of volatile organic chemicals in variably saturated media. It involves additional processes such as diffusion, sorption, advection and phase-partitioning. Details on how the software works can be found in https://tough.lbl.gov/assets/docs/TMVOC_Users_Guide.pdf

TMVOC-BIO

TMVOC-BIO possess exact features as the TMVOC with an additional capbility for the modeling of biodegradation reactions. Details can be found here https://www.osti.gov/servlets/purl/1377850