Effectiveness of permanganate (MnO 4 ) injection for in situ chemical oxidation is often controlled by the natural oxidant demand (NOD) of the aquifer solids. In this work, a simple procedure was developed and applied to generate a database of NOD kinetic parameters for six different models for 50 different aquifer materials. Representing oxidant consumption as an initial instantaneous reaction...

four explicit finite difference schemes, including lax-friedrichs, nessyahu-tadmor, lax-wendroff and lax-wendroff with a nonlinear filter are applied to solve water hammer equations. the schemes solve the equations in a reservoir-pipe-valve with an instantaneous and gradual closure of the valve boundary. the computational results are compared with those of the method of characteristics (moc), a...

Abstract Increasing the surface hydrophilicity of polyetherimide (PEI) through partial hydrolysis imide groups while maintaining length main-chain was explored for adjusting its function in biomedical and membrane applications. The outcome polymer analogous reaction, i.e., degree ring opening chain cleavage, is difficult to address bulk microstructured systems, as these changes only occur at in...

The enthalpy change for saturation of half the Fe(II1) binding sites was compared with the enthalpy change for saturation of the hall-saturated protein. In the presence of excess HCOBthese values were -10.90 f 0.19 Cal per mole of bound Fe(II1) and -10.43 f 0.76 Cal per mole of bound Fe(III), respectively. In the absence of HCOI-, corresponding values were -4.64 + 0.05 Cal per mole of bound Fe(...

A stochastic reaction network model of Ca(2+) dynamics in synapses (Pepke et al PLoS Comput. Biol. 6 e1000675) is expressed and simulated using rule-based reaction modeling notation in dynamical grammars and in MCell. The model tracks the response of calmodulin and CaMKII to calcium influx in synapses. Data from numerically intensive simulations is used to train a reduced model that, out of sam...

We investigate a class of reactive advection-diffusion problems motivated by an ecological mixing process. We use analytical and numerical methods to determine reaction rates between two initially distinct scalar point masses that are separated from one another by a third (nonreactive) scalar. The scalars are stirred by a single two-dimensional vortex in a variety of geometrical configurations....

The framework of transition state theory (TST) provides a powerful way for analyzing the dynamics physical and chemical reactions. While TST has already been successfully used to obtain reaction rates systems with single time-dependent saddle point, multiple driven saddles have proven challenging because their fractal-like phase space structure. This paper presents construction an approximately...

In this paper we propose a model, timed automata with non-instantaneous actions, which allows representing in a suitable way real-time systems. Timed automata with non-instantaneous actions extend the timed automata model by dropping the assumption that actions are instantaneous: in our model an action can take some time to be completed. We investigate the expressiveness of the new model, compa...