Based on the molecular dynamics method, the calculations for diffusion coefficients were carried out in binary aqueous solutions of three alcohols: ethanol, isopropanol, and tert-butanol. The intermolecular potential TIP4P/2005 was used for water; and five force fields were analyzed for the alcohols. The force fields providing the best accuracy of calculation were identified based on a comparison of the calculated self-diffusion coefficients of pure alcohols with the experimental data for internal (Einstein) diffusion coefficients of alcohols in solutions. The temperature and concentration dependences of the interdiffusion coefficients were determined using Darken’s Equation. Transport (Fickian) diffusion coefficients were calculated using a thermodynamic factor determined by the non-random two-liquid (NRTL) and Willson models. It was demonstrated that for adequate reproduction of the experimental data when calculating the transport diffusion coefficients, the thermodynamic factor has... [more]

The separation of aqueous acetonitrile solution by pressure swing distillation (PSD) was simulated and optimized through Aspen Plus software. The distillation sequence of the low pressure column (LPC) and high pressure column (HPC) was determined with a phase diagram. The pressures of the two columns were set to 1 and 4 atm, respectively. Total annual cost (TAC) was considered as the objective function, and design variables, such as the tray number, the reflux ratio, and the feeding position, were optimized. The optimum process parameters were obtained. For the reduction of energy consumption, the PSD with full-heat integration was designed. The TAC of this method is lower by 32.39% of that of the PSD without heat integration. Therefore, it is more economical to separate acetonitrile and water mixture by PSD with full-heat integration, which provides technical support for the separation design of such azeotropes.

The correlation between water and energy is currently the focus of several investigations. In particular, desalination is a technological process characterized by high energy consumption; nevertheless, desalination represents the only practicable solution in several areas, where the availability of fresh water is limited but brackish water or seawater are present. These natural resources (energy and water) are essential for each other; energy system conversion needs water, and electrical energy is necessary for water treatment or transport. Several interesting aspects include the study of saline desalination as an answer to freshwater needs and the application of renewable energy (RE) devices to satisfy electrical energy requirement for the desalination process. A merge between renewable energy and desalination is beneficial in that it is a sustainable and challenging option for the future. This work investigates the possibility of using renewable energy sources to supply the desalinat... [more]

This work presents a mathematical model for the simultaneous optimisation of water and energy usage in hydraulic fracturing using a continuous time scheduling formulation. The recycling/reuse of fracturing water is achieved through the purification of flowback wastewater using thermally driven membrane distillation (MD). A detailed design model for this technology is incorporated within the water network superstructure in order to allow for the simultaneous optimisation of water, operation, capital cost, and energy used. The study also examines the feasibility of utilising the co-produced gas that is traditionally flared as a potential source of energy for MD. The application of the model results in a 22.42% reduction in freshwater consumption and 23.24% savings in the total cost of freshwater. The membrane thermal energy consumption is in the order of 244 × 10³ kJ/m³ of water, which is found to be less than the range of thermal consumption values reported for membrane distillation in... [more]

Ferroferric oxide nanoparticle (denoted as Nano-Fe₃O₄) has low toxicity and is biocompatible, with a small particle size and a relatively high surface area. It has a wide range of applications in many fields such as biology, chemistry, environmental science and medicine. Because of its superparamagnetic properties, easy modification and function, it has become an important material for addressing a number of specific tasks. For example, it includes targeted drug delivery nuclear magnetic resonance (NMR) imaging in biomedical applications and in environmental remediation of pollutants. Few articles describe the preparation and modification of Nano-Fe₃O₄ in detail. We present an evaluation of preparation methodologies, as the quality of material produced plays an important role in its successful application. For example, with modification of Nano-Fe₃O₄, the surface activation energy is reduced and good dispersion is obtained.

A model predictive control (MPC) framework, exploiting both feedforward and feedback control loops, is employed to minimize large disturbances that occur in military water networks. Military installations’ need for resilient and efficient water supplies is often challenged by large disturbances like fires, terrorist activity, troop training rotations, and large scale leaks. This work applies the effectiveness of MPC to provide predictive capability and compensate for vast geographical differences and varying phenomena time scales using computational software and actual system dimensions and parameters. The results show that large disturbances are rapidly minimized while maintaining chlorine concentration within legal limits at the point of demand and overall water usage is minimized. The control framework also ensures pumping is minimized during peak electricity hours, so costs are kept lower than simple proportional control. Thecontrol structure implemented in this work is able to sup... [more]