Debates—Stochastic subsurface hydrology from theory to practice: why stochastic modeling has not yet permeated into practitioners?

This is the peer reviewed version of the following article: [Sanchez-Vila, X., and D. Fernàndez-Garcia (2016), Debates—Stochastic subsurface hydrology from theory to practice: Why stochastic modeling has not yet permeated into practitioners?, Water Resour. Res., 52, 9246–9258, doi:10.1002/2016WR019302], which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/2016WR019302/abstract. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-ArchivingWe address modern topics of stochastic hydrogeology from their potential relevance to real modeling efforts at the field scale. While the topics of stochastic hydrogeology and numerical modeling have become routine in hydrogeological studies, nondeterministic models have not yet permeated into practitioners. We point out a number of limitations of stochastic modeling when applied to real applications and comment on the reasons why stochastic models fail to become an attractive alternative for practitioners. We specifically separate issues corresponding to flow, conservative transport, and reactive transport. The different topics addressed are emphasis on process modeling, need for upscaling parameters and governing equations, relevance of properly accounting for detailed geological architecture in hydrogeological modeling, and specific challenges of reactive transport. We end up by concluding that the main responsible for nondeterministic models having not yet permeated in industry can be fully attributed to researchers in stochastic hydrogeology.Peer ReviewedPostprint (author's final draft

Nonlinear Unsteady Motions and NOx Production in Gas Turbine Combustors

Chiefly for improved efficiency, the trend to increasing use of gas turbine engines in stationary powerplants has been firmly established. The requirement for minimum NOx production has motivated operation as close as practically possible near the lean flammability limit, to reduce flame temperatures and consequently reduce formation of nitrogen oxides via the Zeldovich thermal mechanism. However, experience has shown that under these conditions, stability of the chamber is compromised, often leading to the presence of sustained oscillations in the combustor. That possibility raises the problem of the influence of oscillatory motions on the production of nitrogen oxides. Numerically calculating these influences for a complex geometry gas turbine combustor is too computationally expensive at this ?me. Nonlinear analytical methods making use of these influences are a promising direction for simplei ways to design and develop operational gas turbine combustors. However, this analysis needs results on which to base unsteady models of the interaction between nonlinear oscillations and species production within a gas turbine combustor. In this paper, two methods are explored briefly as an initial step. The first is based on a configuration of perfectly stirred and plug flow reactors to approximate the flow in a combustion chamber. A complete representation of the chemical processes is accommodated, but the geometry is simplified. The second is a full numerical simulation for a realistic geometry, but at this stage the chemistry is simplified

A Taxonomy of Causality-Based Biological Properties

We formally characterize a set of causality-based properties of metabolic networks. This set of properties aims at making precise several notions on the production of metabolites, which are familiar in the biologists' terminology. From a theoretical point of view, biochemical reactions are abstractly represented as causal implications and the produced metabolites as causal consequences of the implication representing the corresponding reaction. The fact that a reactant is produced is represented by means of the chain of reactions that have made it exist. Such representation abstracts away from quantities, stoichiometric and thermodynamic parameters and constitutes the basis for the characterization of our properties. Moreover, we propose an effective method for verifying our properties based on an abstract model of system dynamics. This consists of a new abstract semantics for the system seen as a concurrent network and expressed using the Chemical Ground Form calculus. We illustrate an application of this framework to a portion of a real metabolic pathway

Exploration of Reaction Pathways and Chemical Transformation Networks

For the investigation of chemical reaction networks, the identification of all relevant intermediates and elementary reactions is mandatory. Many algorithmic approaches exist that perform explorations efficiently and automatedly. These approaches differ in their application range, the level of completeness of the exploration, as well as the amount of heuristics and human intervention required. Here, we describe and compare the different approaches based on these criteria. Future directions leveraging the strengths of chemical heuristics, human interaction, and physical rigor are discussed.Comment: 48 pages, 4 figure

Kinetic Analysis of the Thermal Degradation of Polystyrene-Montmorillonite Nanocomposite

Nanocomposites exhibit a combination of unique properties, such as increased heat distortion temperature, reduced permeability, reduced flammability and improved mechanical properties. In this work, a polystyrene (PS) clay nanocomposite was prepared via bulk polymerization using a novel organically modified montmorillonite (MMT). The organic-modifier is the N,N-dimethyl-n-hexadecyl-(4-vinylbenzyl) ammonium chloride (VB16). The thermal stability of PS–VB16 compared to pure PS is examined in pyrolytic and thermo-oxidative conditions. It is then studied using a kinetic analysis. It is shown that the stability of PS is significantly increased in the presence of clay. The thermal behavior of PS and PS nanocomposite is modeled and simulated. A very good agreement between experimental and simulated curves both in dynamic and isothermal conditions is observed. Using kinetic analysis associated to the reaction to fire of PS nanocomposite simulated in a cone calorimeter, the peak of heat release rate is half that of virgin PS, it is suggested that the clay acts as a char promoter slowing down the degradation and providing a protective barrier to the nanocomposite. The combination of these two effects is an important factor lowering the HRR

Misunderstanding Models in Environmental and Public Health Regulation

Computational models are fundamental to environmental regulation, yet their capabilities tend to be misunderstood by policymakers. Rather than rely on models to illuminate dynamic and uncertain relationships in natural settings, policymakers too often use models as “answer machines.” This fundamental misperception that models can generate decisive facts leads to a perverse negative feedback loop that begins with policymaking itself and radiates into the science of modeling and into regulatory deliberations where participants can exploit the misunderstanding in strategic ways. This paper documents the pervasive misperception of models as truth machines in U.S. regulation and the multi-layered problems that result from this misunderstanding. The paper concludes with a series of proposals for making better use of models in environmental policy analysis.The Kay Bailey Hutchison Center for Energy, Law, and Busines