Application of Model Predictive Control to a Continuous Multiple‐Effect Crystallizer

An infinite horizon model predictive controller (IHMPC) with zone control is applied to a continuous five‐effect evaporative sodium chloride crystallizer. Firstly, a phenomenological dynamic model of the process is developed considering mass, energy, and moment balances coupled to crystallization kinetics. The developed model plays the role of the real system in order to study the proposed optimization/control strategy. The proposed approach is compared to a classical proportional integral derivative (PID) control system. The control strategy based on the prediction of the future state of the plant provides a faster response, a better stability to the process, and a reduction in energy consumption.     

DUckCov: a Dynamic Undocking-Based Virtual Screening Protocol for Covalent Binders

Thanks to recent guidelines, the design of safe and effective covalent drugs has gained significant interest. Other than targeting non-conserved nucleophilic residues, optimizing the noncovalent binding framework is important to improve potency and selectivity of covalent binders toward the desired target. Significant efforts have been made in extending the computational toolkits to include a covalent mechanism of protein targeting, like in the development of covalent docking methods for binding mode prediction. To highlight the value of the noncovalent complex in the covalent binding process, here we describe a new protocol using tethered and constrained docking in combination with Dynamic Undocking (DUck) as a tool to privilege strong protein binders for the identification of novel covalent inhibitors. At the end of the protocol, dedicated covalent docking methods were used to rank and select the virtual hits based on the predicted binding mode. By validating the method on JAK3 and KRas, we demonstrate how this fast iterative protocol can be applied to explore a wide chemical space and identify potent targeted covalent inhibitors.     

Numerical study of spray dispersion in a premixing chamber for Low-NOx engines

IntroductionThe present work is devoted to particle dispersionin confined two-phase turbulent jets, which has become amajor domain of research attracting increasingly interestand with challenging fundamental aspects. Describingthe motion of a dispersed phase is complex and is ofgreat interest in several practical systems. Theapplications that require the solution of this problem areas varied as the dispersion of passive pollutant particlesin the atmosphere to combustion systems with dispersing…     

PLLA–silver nanoparticles bionanocomposite membranes: Preparation,antibacterial activity,and in vitro hydrolytic degradation assessment

Silver nanoparticles (AgNp) were synthesized in aqueous phase and transferred to chloroform using a fatty amine as phase transfer agent. Poly(l -lactic acid) (PLLA) membranes were prepared using the “functionalized” chloroform. The amount of AgNp in the chloroform was determined by atomic absorption spectroscopy. Thermogravimetric analysis, differential scanning calorimetry, and field emission scanning electron microscopy were used to characterize the membranes. A decrease of the thermal stability of the membranes was observed upon the addition of AgNp; meanwhile, the polymer crystallinity degree increased, making the membranes more fragile and brittle. The in vitro degradation assessments of the membranes in artificial saliva suggested that the time necessary to degrade the PLLA reduced by raising the concentration of the nanostructures. Additionally, the antibacterial assays demonstrated that the addition of only 13 ppm of AgNp were enough to inhibit the formation of biofilm over the bionanocomposite membranes. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47998.     

Impact of thiourethane filler surface functionalization on composite properties

Thiourethane oligomers added to methacrylate matrices improve fracture toughness and reduce polymerization stress. In this study, the oligomers are added to the surface of inorganic fillers in the formulation of resin composites. Systematically varied fillers treated either with the thiourethane or a methacrylate silane control are tested. Thiourethane reduces the rate of polymerization of light-cured composites but does not affect the final degree of conversion. Filler functionalization with thiourethane increases the depth of polymerization, in filler type-dependent fashion. Thiourethane reduces the polymerization stress for all fillers. The findings suggest that this approach results in the same general effects with the addition of thiourethanes directly to the matrix. This is accomplished with a lower overall concentration of thiourethane, and with no prejudice to the handling characteristics of the material. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2019 , 136, 47687.