Osmotic pressure estimation using the Pitzer equation for forward osmosis modelling.

Forward osmosis (FO) has received widespread recognition in the past decade due to its potential low energy production of water. This study presents a new model analysis for predicting the water flux in FO systems when inorganic-based draw solutions are used under variable experimental conditions for using a laboratory scale cross-flow single cell unit. The new model accounts for the adverse impact of concentration polarization (both ICP and ECP) incorporating the water activity by Pitzer to calculate the bulk osmotic pressures. Using the water activity provides a better correlation of experimental data than the classical van't Hoff equation. The nonlinear model also gave a better estimate for the structural parameter factor (S) of the membrane in its solution. Furthermore, the temperature and concentration of both the draw and feed solutions played a significant role in increasing the water flux, which could be interpreted in terms of the mass transfer coefficient representing ECP; a factor sensitive to the hydraulics of the system. The model provides greatly improved correlations for the experimental water fluxes.

Optimized Long-Range Corrected Density Functionals for Electronic and Optical Properties of Bare and Ligated CdSe Quantum Dots.

The reliable prediction of optical and fundamental gaps of finite size systems using density functional theory requires to account for the potential self-interaction error, which is notorious for degrading the description of charge transfer transitions. One solution is provided by parametrized long-range corrected functionals such as LC-BLYP, which can be tuned such as to describe certain properties of the particular system at hand. Here, bare and 3-mercaptoprotionic acid covered Cd33Se33 quantum dots are investigated using the optimally tuned LC-BLYP functional. The range separation parameter, which determines the switching on of the exact exchange contribution, is found to be 0.12 bohr-1 and 0.09 bohr-1 for the bare and covered quantum dot, respectively. It is shown that density functional optimization indeed yields optical and fundamental gaps and thus exciton binding energies, considerably different compared with standard functionals such as the popular PBE and B3LYP ones. This holds true, despite the well established fact that the leading transitions are localized on the quantum dot and do not show pronounced long-range charge transfer character.

CO2 sorption kinetics of scaled-up polyethylenimine-functionalized mesoporous silica sorbent.

Two CO2 solid sorbents based on polyethylenimine, PEI (M(n) ∼ 423 and 10K), impregnated into mesoporous silica (MPS) foam prepared in kilogram quantities via a scale-up process were synthesized and systematically characterized by a range of analytical and surface techniques. The mesoporous silica sorbent impregnated with lower molecular weight PEI, PEI-423/MPS, showed higher capacity toward CO2 sorption than the sorbent functionalized with the higher molecular weight PEI (PEI-10K/MPS). On the other hand, PEI-10K/MPS exhibited higher thermal stability than PEI-423/MPS. The kinetics of CO2 adsorption on both PEI/MPS fitted well with a double-exponential model. According to this model CO2 adsorption can be divided into two steps: the first is fast and is attributed to CO2 adsorption on the sorbent surface; the second is slower and can be related to the diffusion of CO2 within and between the mesoporous particles. In contrast, the desorption process obeyed first-order kinetics with activation energies of 64.3 and 140.7 kJ mol(-1) for PEI-423/MPS and PEI-10K/MPS, respectively. These studies suggest that the selection of amine is critical as it affects not only sorbent capacity and stability but also the energy penalty associated with sorbent regeneration.