scholarly journals The PFLOTRAN Reaction Sandbox

2021 ◽  
Author(s):  
Glenn E. Hammond

Abstract. As modern reactive transport simulators evolve to accommodate the demands of a user community, researchers need a platform for prototyping new biogeochemical processes, many of which are niche and specific to laboratory or field experiments. The PFLOTRAN Reaction Sandbox leverages modern, object oriented Fortran in an attempt to provide such an environment within an existing reactive transport simulator. This work describes the PFLOTRAN Reaction Sandbox concept and implementation through several illustrative examples. Reaction Sandbox Biodegradation Hill customizes the existing microbially-mediated biodegradation reaction formulation within PFLOTRAN to better match empirical data. Reaction Sandbox Simple provides an isolated environment for testing numerous preconfigured kinetic rate expressions and developing user intuition. Reaction Sandbox Example serves as a template for creating new sandboxes within PFLOTRAN.

2015 ◽  
Vol 18 (2) ◽  
pp. 310-328 ◽  
Author(s):  
P. Gamazo ◽  
L. J. Slooten ◽  
J. Carrera ◽  
M. W. Saaltink ◽  
S. Bea ◽  
...  

Reactive transport modeling involves solving several nonlinear coupled phenomena, among them, the flow of fluid phases, the transport of chemical species and energy, and chemical reactions. There are different ways to consider this coupling that might be more or less suitable depending on the nature of the problem to be solved. In this paper we acknowledge the importance of flexibility on reactive transport codes and how object-oriented programming can facilitate this feature. We present PROOST, an object-oriented code that allows solving reactive transport problems considering different coupling approaches. The code main classes and their interactions are presented. PROOST performance is illustrated by the resolution of a multiphase reactive transport problem where geochemistry affects hydrodynamic processes.


2019 ◽  
Vol 214 ◽  
pp. 05011
Author(s):  
Oksana Shadura ◽  
Brian Paul Bockelman ◽  
Vassil Vassilev

The ROOT software framework is foundational for the HEP ecosystem, providing multiple capabilities such as I/O, a C++ interpreter, GUI, and math libraries. It uses object-oriented concepts and build-time components to layer between them. We believe that a new layering formalism will benefit the ROOT user community. We present the modularization strategy for ROOT which aims to build upon the existing source components, making available the dependencies and other metadata outside of the build system, and allow post-install additions on top of existing installation as well as in the ROOT runtime environment. Components can be grouped into packages and made available from repositories in order to provide a post-install step of missing packages. This feature implements a mechanism for the more comprehensive software ecosystem and makes it available even from a minimal ROOT installation. As part of this work, we have reduced inter-component dependencies in order to improve maintainability. The modularization effort draws inspiration from similar efforts in the Java, Python, and Swift ecosystems. Keeping aligned with modern C++, this strategy relies on forthcoming features such as C++ modules. We hope formalizing the component layer provides simpler ROOT installs, improves extensibility, and decreases the complexity of embedding ROOT in other ecosystems.


2009 ◽  
Vol 73 (20) ◽  
pp. 6029-6051 ◽  
Author(s):  
Yilin Fang ◽  
Steven B. Yabusaki ◽  
Stan J. Morrison ◽  
James P. Amonette ◽  
Philip E. Long

2011 ◽  
Vol 26 (6) ◽  
pp. 1009-1022 ◽  
Author(s):  
Christophe Tournassat ◽  
Peter Alt-Epping ◽  
Eric C. Gaucher ◽  
Thomas Gimmi ◽  
Olivier X. Leupin ◽  
...  

2020 ◽  
Author(s):  
Amir Golparvar ◽  
Matthias Kästner ◽  
Martin Thullner

<p>The vadose zone hosts a wide range of various microorganisms which provide different soil ecosystem services from nutrient cycling to biodegradation of harmful chemical substances. The efficiency of such in-situ biodegradation is influenced by different biotic and abiotic factors ranging from physical properties of the soil to the redox conditions controlled by the activity of the involved chemical compounds. One important feature of the soil system is the dynamical and simultaneous interplay of these factors, boosting or deteriorating the residing microbial community’s abundance and/or activity and hence shaping biodegradation of vadose zone contaminants. Physical properties of porous media – e.g. the pore geometry, pore size distribution, connectivity as well as the water content – play a major role in enhancing or restricting the bioavailable concentration of contaminants and other reaction partners. Pore-scale phenomena have been shown to be considerably affecting the macro-scale processes, therefore a quantitative bottom-top approach of these mechanisms in situ is adamant. Hence it is of paramount importance to understand the effect of soil physical properties on microbial activity and biodegradation of carbon compounds in soil.</p><p>Pore scale reactive transport processes have a complex, nonlinear dependency on the aforementioned factors, which severely challenges the experimental and/or numerical investigation of biodegradation at in in-situ conditions. However, the recent technological advances, specifically the imaging techniques, have made it easier to study biological and microbial evolution in porous media, but there is still a need for putting all these information together. For this purpose, numerical methods would offer the possibility of simulating a variable/controllable water saturation conditions and considering water/air dynamics and advective and diffusive micro-scale transport of all components in both, air and water phase, in porous medium structures directly obtained from CT scanned samples. Up to now, such pore-sale model approaches considering also the fate of biogeochemically reactive compounds are scarce. In this work we propose a novel reactive transport modelling technique combining the pore-scale numerical characterization of water flow and solute transport in unsaturated porous media and of biogeochemical process. For a variably saturated porous system, the presented model approach is solving the Navier Stokes equation and scalar transport equations for any arbitrary geometry and is simulating the dynamics of biogeochemical processes with any degree of complexity. Simulations are compared to experimental data to assess the effect of soil physical properties on the transport and degradation of contaminants in soil.</p>


2014 ◽  
Vol 7 (4) ◽  
pp. 1271-1295 ◽  
Author(s):  
C. Volta ◽  
S. Arndt ◽  
H. H. G. Savenije ◽  
G. G. Laruelle ◽  
P. Regnier

Abstract. Reactive transport models (RTMs) are powerful tools for disentangling the complex process interplay that drives estuarine biogeochemical dynamics, for assessing the quantitative role of estuaries in global biogeochemical cycles and for predicting their response to anthropogenic disturbances (land-use change, climate change and water management). Nevertheless, the application of RTMs for a regional or global estimation of estuarine biogeochemical transformations and fluxes is generally compromised by their high computational and data demands. Here, we describe C-GEM (Carbon-Generic Estuary Model), a new one-dimensional, computationally efficient RTM that reduces data requirements by using a generic, theoretical framework based on the direct relationship between estuarine geometry and hydrodynamics. Despite its efficiency, it provides an accurate description of estuarine hydrodynamics, salt transport and biogeochemistry on the appropriate spatio–temporal scales. We provide a detailed description of the model, as well as a protocol for its set-up. The new model is then applied to the funnel-shaped Scheldt estuary (BE/NL), one of the best-surveyed estuarine systems in the world. Its performance is evaluated through comprehensive model–data and model–model comparisons. Model results show that C-GEM captures the dominant features of the biogeochemical cycling in the Scheldt estuary. Longitudinal steady-state profiles of oxygen, ammonium, nitrate and silica are generally in good agreement with measured data. In addition, simulated, system-wide integrated reaction rates of the main pelagic biogeochemical processes are comparable with those obtained using a high-resolved, two-dimensional RTM. A comparison of fully transient simulations results with those of a two-dimensional model shows that the estuarine net ecosystem metabolism (NEM) only differs by about 10%, while system-wide estimates of individual biogeochemical processes never diverge by more than 40%. A sensitivity analysis is carried out to assess the sensitivity of biogeochemical processes to uncertainties in parameter values. Results reveal that the geometric parameters LC (estuarine convergence length) and H (water depth), as well as the rate constant of organic matter degradation (kox) exert an important influence on the biogeochemical functioning of the estuary. The sensitivity results also show that, currently, the most important hurdle towards regional- or global-scale applications arises from the lack of an objective framework for sediment and biogeochemical process parameterization. They, therefore, emphasize the need for a global compilation of biogeochemical parameter values that can help identify common trends and possible relationships between parameters and controlling factors, such as climate, catchment characteristics and anthropic pressure.


10.28945/2819 ◽  
2004 ◽  
Author(s):  
Nelly Gackowska

Organizational process and information delivery automation with workflow technologies is an effective method used by information technology departments to help reach institutional objectives by better informing their end users, clients and stakeholders. This presentation mentions four useful models of implementing workflow technologies. The focus is on no-search or zero-click messages or reports, when information is finding the client instead the client searching for information. It also discusses technological and organizational constraints, as well as incorporation of components of Business Process Re-engineering, Customer Relationship Management, Change Management and Object Oriented organizational analysis to develop information systems able to meet today’s information demands and expectations. Effectiveness of these strategies is yet to be investigated; however, there are sufficient empirical data that promise high success rate. A case scenario developed by the Information Technology Department and initial research at our University will be presented to start a discussion of various approaches.


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