Cellular automaton model of precipitation/dissolution coupled with solute transport

Precipitation/dissolution reactions coupled with solute transport are modelled as a cellular automaton in which solute molecules perform a random walk on a regular lattice and react according to a local probabilistic rule. Stationary solid particles dissolve with a certain probability and, provided solid is already present or the solution is saturated, solute particles have a probability to precipitate. In our simulation of the dissolution of a solid block inside uniformly flowing water we obtain solid precipitation downstream from the original solid edge, in contrast to the standard reaction-transport equations. The observed effect is the result of fluctuations in solute density and diminishes when we average over a larger ensemble. The additional precipitation of solid is accompanied by a substantial reduction in the relatively small solute concentration. The model is appropriate for the study of the r\^ole of intrinsic fluctuations in the presence of reaction thresholds and can be employed to investigate porosity changes associated with the carbonation of cement.Comment: LaTeX file, 13 pages. To appear in Journal of Statistical Physics (Proceedings of Lattice Gas'94, June 1994, Princeton). Figures available from author. Requests may be submitted by E-mail ([email protected]) or ordinary mail (Paul Scherrer Institute, CH-5232 Villigen PSI, Switzerland

A reaction-diffusion model for the hydration/setting of cement

We propose a heterogeneous reaction-diffusion model for the hydration and setting of cement. The model is based on diffusional ion transport and on cement specific chemical dissolution/precipitation reactions under spatial heterogeneous solid/liquid conditions. We simulate the spatial and temporal evolution of precipitated micro structures starting from initial random configurations of anhydrous cement particles. Though the simulations have been performed for two dimensional systems, we are able to reproduce qualitatively basic features of the cement hydration problem. The proposed model is also applicable to general water/mineral systems.Comment: REVTeX (12 pages), 4 postscript figures, tarred, gzipped, uuencoded using `uufiles', coming with separate file(s). Figure 1 consists of 6 color plates; if you have no color printer try to send it to a black&white postscript-plotte

Noise Contributions in an Inducible Genetic Switch: A Whole-Cell Simulation Study

Stochastic expression of genes produces heterogeneity in clonal populations of bacteria under identical conditions. We analyze and compare the behavior of the inducible lac genetic switch using well-stirred and spatially resolved simulations for Escherichia coli cells modeled under fast and slow-growth conditions. Our new kinetic model describing the switching of the lac operon from one phenotype to the other incorporates parameters obtained from recently published in vivo single-molecule fluorescence experiments along with in vitro rate constants. For the well-stirred system, investigation of the intrinsic noise in the circuit as a function of the inducer concentration and in the presence/absence of the feedback mechanism reveals that the noise peaks near the switching threshold. Applying maximum likelihood estimation, we show that the analytic two-state model of gene expression can be used to extract stochastic rates from the simulation data. The simulations also provide mRNA–protein probability landscapes, which demonstrate that switching is the result of crossing both mRNA and protein thresholds. Using cryoelectron tomography of an E. coli cell and data from proteomics studies, we construct spatial in vivo models of cells and quantify the noise contributions and effects on repressor rebinding due to cell structure and crowding in the cytoplasm. Compared to systems without spatial heterogeneity, the model for the fast-growth cells predicts a slight decrease in the overall noise and an increase in the repressors rebinding rate due to anomalous subdiffusion. The tomograms for E. coli grown under slow-growth conditions identify the positions of the ribosomes and the condensed nucleoid. The smaller slow-growth cells have increased mRNA localization and a larger internal inducer concentration, leading to a significant decrease in the lifetime of the repressor–operator complex and an increase in the frequency of transcriptional bursts

A multi-species lattice-gas automaton model to study passive and reactive tracer migration in 2D fractures

We developed a numerical model based on a multi-species lattice gas cellular automaton to study passive and reactive tracer migration in saturated geological media. The model was made of multiple lattice gases interacting via a two-species collision rule. For a binary mixture, the model displayed a negative deviation from Raoult's law and therefore behaved as a real solution. By biasing the initial two-species collision rule, our model was made to obey the tracer assumption which requires that the tracer species does not affect the velocity of the vehicle fluid. In a 2D fracture, we checked the Taylor-Aris relation. An irreversible adsorption between the tracer and the solid phase was numerically added to perform filtration of the colloids. A good agreement was found with the solution of the filtration equation. An attachment efficiency was defined and was found to bear a linear relationship to the filtration coefficient. We added a third species to study the potential role of colloids in the transport of contaminants. Contaminant migration was enhanced when contaminants were bound to colloids and was slightly reduced when colloids were allowed to adsorb on the solid phase

A brief outline of the use of new technologies for treating substance use disorders in the European Union

Contains fulltext : 178404.pdf (publisher's version ) (Closed access)Background: Clinicians in the field of drug addiction have started to exploit the growth of Technology-Based Interventions (TBIs). However, there is little information on how health personnel evaluate them. Methods: Semi-structured interviews were conducted among 20 European experts. Results: All of the interviewees recognised TBIs as a valuable tool to improve the management of substance-use disorders (SUDs). Most interviewees indicated that combining both traditional face-to-face therapist-patient clinic appointment with TBIs is probably the most effective method. Most interviewees agree that TBIs are valuable tools to overcome both physical and social barriers, and hence significantly facilitate the access to treatment. Poor infrastructure and lack of digital literacy are recognised as major barriers to the diffusion of these tools. Conclusions: The application of various forms of technology in SUD treatment is an interesting development for the European Union. Technical and non-technical barriers exist and impede their full exploitation.5 p