Development of a software tool for in silico biodiesel production from rapeseed oil

This paper introduces a computer program, based on a non-commercial software tool, meant for the prediction of biodiesel production and yield from various sources. The program uses Java Desktop Programming Environment with a user-friendly GUI interface. As a starting point of the development of this generic tool, rapeseed oil as a source of biofuel has been selected for a benchmark case to study the production and yield of biodiesel by four different processes. The various simulation results generated from the program, such as biodiesel production, storage and emissions are in general agreement with the experimental data obtained from the literature

A generalized Cellular Automata approach to modeling first order enzyme kinetics

Biochemical processes occur through intermediate steps which are associated with the formation of reaction complexes. These enzyme-catalyzed biochemical reactions are inhibited in a number of ways such as inhibitors competing for the binding site directly, inhibitors deforming the allosteric site or inhibitors changing the structure of active substrate. Using an in silico approach, the concentration of various reaction agents can be monitored at every single time step, which are otherwise difficult to analyze experimentally. Cell-based models with discrete state variables, such as Cellular Automata (CA) provide an understanding of the organizational principles of interacting cellular systems to link the individual cell (microscopic) dynamics with a particular collective (macroscopic) phenomenon. In this study, a CA model representing a first order enzyme kinetics with inhibitor activity is formulated. The framework of enzyme reaction rules described in this study is probabilistic. An extended von Neumann neighbourhood with periodic boundary condition is implemented on a two-dimensional (2D) lattice framework. The effect of lattice-size variation is studied followed by a sensitivity analysis of the model output to the probabilistic parameters which represent various kinetic reaction constants in the enzyme kinetic model. This provides a deeper insight into the sensitivity of the CA model to these parameters. It is observed that cellular automata can capture the essential features of a discrete real system, consisting of space, time and state, structured with simple local rules without making complex implementations but resulting in complex but explainable patterns.status: publishe

Managing Water Quality in Premise Plumbing: Subject Matter Experts’ Perspectives and a Systematic Review of Guidance Documents

Although many guidance documents have been developed to inform the design and operation of building water systems to ensure safe water quality, there is a lack of consensus on some topics. This study interviewed 22 subject matter experts (SMEs) to identify topics of concern for managing water quality in buildings and compared SME views with information available on these topics in 15 systematically screened important guidance documents. The study found 18 design and 11 operational topics as critical for managing water quality in buildings. No one guidance document addressed all these topics, suggesting that a compendium of available guidance is needed. SMEs most frequently recommended temperature and residual disinfectant measurements as good parameters for monitoring overall building water quality. Both SME and guidance document recommendations for temperature for controlling opportunistic pathogen growth were reasonably consistent with water heater setpoint >60 °C. However, hot water temperature recommendations varied between 50 and 55 °C for other locations (i.e., the water temperature at the tap or end of the return loop). On the contrary, recommendations for disinfectant residual levels (0.2–2.0 mg/L), flushing frequency (1–14 days), and allowable time for hot water to reach the tap (10–60 s) were not consistent. While this study was able to reconcile diverging views on some of the water quality topics, such as identifying common guidance for water heater set point to at least 60 °C, it also highlights lack of definitive guidance on other critical topics, such as residual level, flushing frequency, hot water time to tap, and the use of thermostatic mixing valves, indicating that these are significant knowledge gaps that need further investigation. The study concludes that there is a need for developing evidence-based guidance, particularly on the topics where expert opinions diverged