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MCphreec 2.0

 Output characterisation
OUTPUT SENTENCE

McPhreeqc software provides a way to do Monte-Carlo simulations automatically, this is applied in  geochemicall modelling

 
OUTPUT TYPEe-tool 
WATER TOPICQuality of natural systems 
MARKET NEED TAILORED

Quantifying the optimal and sustainable production of the water sources requires an effort in understanding the natural systems and determining their limitations. Groundwater modelling is a fundamental tool for system understanding and data informed decision-making. Surface and groundwater integrated modelling is a need for most water and environmental managers both in the public (water authorities) and industrial sector (water, mining and oil and gas companies).

 
OUTPUT DESCRIPTION

Quantifying the optimal and sustainable production of the water sources requires an effort in understanding the natural systems and determining their limitations. Surface and groundwater integrated modelling is a need for most water and environmental managers both in the public (water authorities) and industrial sector (water, mining and oil and gas companies).

Phreeqc is used for modelling many different types of natural geochemical processes. What they all have in common is that there is an uncertainty about the exact value of the parameters used. In the classical modelling method, the model is calibrated to find the “correct” values of these parameters. Another approach is to apply stochastic modelling using Monte-Carlo simulations. A probability distribution is chosen for each parameter. Then combinations of random values are generated according to these distributions. For each combination Phreeqc needs to be run. The results of all these runs is then combined to show the uncertainty for specific output variables, given the uncertainty of the input parameters

MCPhreeqc The software provides a way to do Monte-Carlo simulations automatically. As input it uses a Phreeqc input file, a PDF for each of the uncertain parameters and the settings for the Monte Carlo simulation. It comes with a graphical user interface to enter the configuration of the simulations that need to be run. In addition it can automatically generate histograms and scatter plots from the results. Simulations can be run in parallel to benefit from all the processor cores in your machine

 
STATE OF DEVELOPMENT

Ready to use

 
INNOVATIVE ASPECTS AND ADVANTAGES

Phreeqc is a code used for modelling many different types of natural geochemical processes, such as groundwater pollution. What they all have in common is that there is an uncertainty about the exact value of the parameters used. In the classical modelling method, the model is calibrated to find the “correct” values of these parameters. Another approach is to apply stochastic modelling using Monte-Carlo simulations. A probability distribution is chosen for each parameter. Then combinations of random values are generated according to these distributions. For each combination Phreeqc needs to be run. The results of all these runs is then combined to show the uncertainty for specific output variables, given the uncertainty of the input parameters.

-          Performance of MonteCarlo simulations over different parameters of a Phreeqc problem

Efficiency in time consuming (productivity)  and computational costs

 
INTELLECTUAL/INDUSTRIAL PROPERTY RIGHTS

You can redistribute MCPhreeqc and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either "version 2.1 of the License, or (at your option) any later version. For more information see: http://www.gnu.org/licenses/lgpl-2.1.html

 
TRANSFERABILITY

High Transferability

 
POTENTIAL USERS/CLIENTS

Other scientists, technical consultancies, river basin agencies, environmental national agencies.

 
BUSINNESS CASEYes 
 Estimation of risks
INNOVATIVE DISADVANTAGE
  • Version not applicable to non-expert users, technical support might be needed.
  • A more friendly interface could be developed as wellas more detailed user’s guide documentation
EVALUATION OF RISKS FOR OUTPUT USERS

Low risk on all issues, although expertise on modelling is needed.

ECONOMICAL RISKSAny risks, free tool.
TECHNICAL RISKS- Need of expertise on the above mentioned subjects - It is written in the programming language Python and is released under an open source license (LGPL). Technical risk is low at installation is free and can be done on as many computers as you like. Freely source code and it can be modified.
MARKET RISKS- Similar tools available
SOCIAL RISKSAny foreseen risk
 Steps ahead
NEXT STEPS TO ACHIEVE THE STATUS 'READY TO USE'

Further development of the users guide towards a more complete document

Further improvement of the software interface, more users friendly.

INVOLVEMENT OF THE OWNER FOR THE NEXT STEPSYes, which type: partnership, commercial agreement,
TYPE OF PARTNER FOR THE NEXT DEVELOPMENTSSpecify the relevant, for example: research organisations, graphical designer
TASKS TO BE PERFORMED

Development of user friendly interface and users’ guide.

COLLABORATION DETAILS

Technical co-operation, commercial agreement,

 Estimation of ressources
RESOURCES FOR NEXT STEPS

1 person month

FORESEEN COSTS FOR NEXT STEPS

approx. 15.000€

 Contact
TECHNICAL CONTACTLuis Manuel de Vries 
COUNTRYSPAIN 
WEBSITEhttp://www.amphos21.com/vistas/descargas.php?down=MCPhreeqc 
WATER RTOM CONTACTbeatriz.medina@amphos21.com 
 Background
PROJECT NAMECRYSTALLINE ROCK RETENTION PROCESSES 
PROJECT ACRONYMCROCK 
PROJECT DESCRIPTIONThe EURATOM FP7 Collaborative Project “Crystalline Rock Retention Processes” (CP CROCK) is established with the overall objective to develop a methodology for decreasing the uncertainty in the long-term prediction of the radionuclide migration in the crystalline rock far-field. 
LEADERKarlsruhe Institut für Technologie (KIT), GERMANY 
TEAMS INVOLVEDAmphos 21, CIEMAT, Helmholtz-Zentrum Dresden-Rossendorf, Chalmers University of Technology. Ústav jaderného výzkumu Řež a.s., Conterra AB, M. V. Lomonosov Moscow State University, Teknologian Tutkimuskeskus VTT, Kemakta Konsult AB 
COUNTRIES INVOLVEDCZECH REPUBLIC, FINLAND, , GERMANY, SPAIN, SWEDEN, RUSSIA 
PROJECT LOCATIONSPAIN 
FUNDING ORGANISATIONEURATOM 

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