Modeling Variable Density Flow and Solute Transport in Porous Medium: 2. Re‐Evaluation of the Salt Dome Flow Problem

Case 5, Level 1 of the international HYDROCOIN groundwater flow modeling project is an example of idealized flow over a salt dome. The groundwater flow is strongly coupled to solute transport since density variations in this example are large (20%).Several independent teams simulated this problem using different models. Results obtained by different codes can be contradictory. We develop a new numerical model based on the mixed hybrid finite elements approximation for flow, which provides a good approximation of the velocity, and the discontinuous finite elements approximation to solve the advection equation, which gives a good approximation of concentration even when the dispersion tensor is very small. We use the new numerical model to simulate the salt dome flow problem.In this paper we study the effect of molecular diffusion and we compare linear and nonlinear dispersion equations. We show the importance of the discretization of the boundary condition on the extent of recirculation and the final salt distribution. We study also the salt dome flow problem with a more realistic dispersion (very small dispersion tensor). Our results are different to prior works with regard to the magnitude of recirculation and the final concentration distribution. In all cases, we obtain recirculation in the lower part of the domain, even for only dispersive fluxes at the boundary. When the dispersion tensor becomes very small, the magnitude of recirculation is small. Swept forward displacement could be reproduced by using finite difference method to compute the dispersive fluxes instead of mixed hybrid finite elements.     

Modeling Variable Density Flow and Solute Transport in Porous Medium: 1. Numerical Model and Verification

A new numerical model for the resolution of density coupled flow and transport in porous media is presented. The model is based on the mixed hybrid finite elements (MHFE) and discontinuous finite elements (DFE) methods. MHFE is used to solve the flow equation and the dispersive part of the transport equation. This method is more accurate in the calculation of velocities and ensures continuity of fluxes from one element to the adjacent one. DFE is used to solve the convective part of the transport equation. Combined with a slope limiting procedure, it avoids numerical instabilities and creates a very limited numerical dispersion, even for high grid Peclet number.Flow and transport equations are coupled by a standard iterative scheme. Residual based criterion is used to stop the iterations. Simulations of an unstable equilibrium show the effects of the criteria used to stop the iterations and the stopping criterion in the solver. The effects are more important for finer grids than for coarser grids.The numerical model is verified by the simulation of standard benchmarks: the Henry and the Elder test cases. A good agreement is found between the revised semianalytical Henry solution and the numerical solution. The Elder test case was also studied. The simulations were similar to those presented in previous works but with significantly less unknowns (i.e. coarser grids). These results show the efficiency of the used numerical schemes.     

Toward consistent formulation of Reynolds stress and scalar flux closures

Langevin stochastic differential equations provide a consistent basis for Reynolds stress, scalar transport and p.d.f. models. However, the stochastic equations must be capable of representing existing closures, like the General Linear Model, or the Rotta and Monin return to isotropy formulations. A consistent approach to derive both Reynolds stress and scalar flux transport equations, starting from a stochastic differential equation for velocity fluctuations, is presented here. A set of algebraic relations for the dispersion tensor is derived for homogeneous shear flow and for the log-layer.     

Novel (4-oxothiazolidine-2-ylidene)benzamide derivatives: synthesis,characterization and crystal structures

Research on Chemical Intermediates - A convenient, one-pot, multicomponent synthesis of new (4-oxothiazolidine-2-ylidene)benzamide derivatives by unsymmetrical thioureas, various amines and methyl...     

Phytochemical and cytotoxic investigations of Curcuma mangga rhizomes

Investigations on the cytotoxic effects of the crude methanol and fractionated extracts (hexane, ethyl acetate) C. mangga against six human cancer cell lines, namely the hormone-dependent breast cell line (MCF-7), nasopharyngeal epidermoid cell line (KB), lung cell line (A549), cervical cell line (Ca Ski), colon cell lines (HCT 116 and HT-29), and one non-cancer human fibroblast cell line (MRC-5) were conducted using an in-vitro neutral red cytotoxicity assay. The crude methanol and fractionated extracts (hexane and ethyl acetate) displayed good cytotoxic effects against MCF-7, KB, A549, Ca Ski and HT-29 cell lines, but exerted no damage on the MRC-5 line. Chemical investigation from the hexane and ethyl acetate fractions resulted in the isolation of seven pure compounds, namely (E)-labda-8(17),12-dien-15,16-dial (1), (E)-15,16-bisnor-labda-8(17),11-dien-13-on (2), zerumin A (3), β-sitosterol, curcumin, demethoxycurcumin and bis-demethoxycurcumin. Compounds 1 and 3 exhibited high cytotoxic effects against all six selected cancer cell lines, while compounds 2 showed no anti-proliferative activity on the tested cell lines. Compound 1 also demonstrated strong cytotoxicity against the normal cell line MRC-5. This paper reports for the first time the cytotoxic activities of C. mangga extracts on KB, A549, Ca Ski, HT-29 and MRC-5, and the occurrence of compound 2 and 3 in C. mangga.     

DFT study on the mechanism of trimolecular radical reactions: isomerisation in small clusters

ABSTRACT

Structural and thermodynamic properties of 48 trimolecular clusters containing one radicl and two protic molecules (H₂O, NH₃, H₂O₂, CH₃OH, HOCl) were studied at B3LYP/6-311++G(3df,3pd) level of theory. These radical-clusters have non-cyclic structures and are stabilised via two inter-molecular hydrogen bonding interactions. The calculated enthalpies of formation of the radical-clusters were generally in the range of ?30 to ?50 kJ/mol. The calculated activation energies (E_a) of the intra-cluster hydrogen transfers were smaller than 70 kJ/mol. Also, structures and thermodynamics of 15 cyclic molecular clusters as well as multi-hydrogen transfers in them were investigated. The results showed that the stability of the cyclic clusters and activation energies of the multi-hydrogen transfers depend on the cluster size.