A density functional theory study on interactions in water-bridged dimeric complexes of lignin.

Lignin is the main plant cell wall component responsible for recalcitrance in the process of lignocellulosic biomass conversion into biofuels. The recalcitrance and insolubility of lignin in different reaction media are due in part to the hydrogen bonds and π interactions that hold syringyl (S) and guaiacyl (G) units together and promote the formation of stable water-bridged dimeric complexes (WBDCs): S⋯G and S⋯S, in native lignin. The current understanding of how each type of interaction influences the stability of these complexes within lignin native cell walls is still limited.

Improvement of enzymatic saccharification by simultaneous pulping of sugarcane bagasse and washing of its cellulose fibers in a batch reactor.

A modification of the conventional batch organosolv process is proposed in a way where the solid biomass remains inside a basket, physically separated from the liquid phase, with the vapor promoting the fractionation of the biomass and the extracted compounds and fragments being washed down to the liquid phase. The modified organosolv process applied to sugarcane bagasse (SB-M) delivers a rich cellulosic solid phase that after enzymatic hydrolysis leads to a hydrolyzed with approximately 100 g L of glucose. At the same enzymatic hydrolysis conditions, the conventional organosolv process (SB-C) delivers a hydrolyzed with 80 g L of glucose, while the autohydrolysis process (SB-A) leads to 55 g L of glucose.

Recursive state and parameter estimation of COVID-19 circulating variants dynamics.

COVID-19 pandemic response with non-pharmaceutical interventions is an intrinsic control problem. Governments weigh social distancing policies to avoid overload in the health system without significant economic impact. The mutability of the SARS-CoV-2 virus, vaccination coverage, and mobility restriction measures change epidemic dynamics over time.

Evaluation of the optimal performance of ModiCon and ModiCon+VariCol simulated moving bed variants.

The interest in the simulated moving bed (SMB) technology lies in its variants. Some of them that have a high potential to increase the performance in enantioseparations are the ModiCon and the ModiCon+VariCol. These variants are based on the modulation of feed concentration and a combination of feed concentration and length of zones modulations.

Optimal performance comparison of the simulated moving bed process variants based on the modulation of the length of zones and the feed concentration.

The VariCol and ModiCon processes are two variants of the simulated moving bed (SMB) process, characterized by the modulation of the length of zones of the chromatographic column train and the feed concentration. These features give more flexibility than the conventional operation, leading to essential improvements in the separation and purification of mixtures. The optimal performance comparison of these two variants, the hybrid formed by their combination, and the conventional SMB process are scarce in the literature.

One-step optimization strategy in the simulated moving bed process with asynchronous movement of ports: A VariCol case study.

The VariCol process is a variant of the conventional simulated moving bed (SMB) process, distinguished by the asynchronous shifting of the inlet and outlet ports of the chromatographic column train. This feature allows for a more flexible operation in column utilization and can also achieve higher separation performances. However, to take full benefit out of it, the operating parameters, such as the strategy for port switching, must be optimal.

Slip and momentum transfer mechanisms mediated by Janus rods at polymer interfaces.

As an incipient but preeminent technology for multiphase nanomaterials/fluids, exact compatibilizing mechanisms of Janus particles in polymer blends and the consequent morphology remain unknown. The contributions of Janus nanorods to slip suppression and momentum transfer across the interface have been explored through dissipative particle dynamics simulations under shear flow at unentangled polymer-polymer interfaces. Rods have been then grafted with flexible polymer chains to unveil interfacial structure-property relationships at a molecular level when compared with flexible diblock copolymer surfactants.

Separation of praziquantel enantiomers using simulated moving bed chromatographic unit with performance designed for semipreparative applications.

Praziquantel (PZQ) composes a regular medicine available in a tablet form to fight schistosomiasis and just half of its mass is composed by the active principle (L-PZQ), the other half, D-PZQ, is frequently associated to a strong bitter taste. Moreover, optically pure L-PZQ derivatives could be used in studies about adult and juvenile worms' resistance. Nowadays, these studies use racemic PZQ (rac-PZQ) as starting point.

Modeling and dynamic simulation of a two-stage pre-denitrification MBBR system under increasing organic loading rates.

Biofilm-based wastewater treatment systems have become attractive due to their numerous advantages when compared to other suspended growth processes. However, the mathematical modeling of these reactors is relatively complex, since it has to consider a wide range of phenomena to accurately describe the process behavior. This work deals with the modeling of a two-stage MBBR system run in pre-denitrification mode for the removal of organic matter and nitrogen from wastewater.

Determination of the external mass transfer coefficient and influence of mixing intensity in moving bed biofilm reactors for wastewater treatment.

In moving bed biofilm reactors (MBBR), the removal of pollutants from wastewater is due to the substrate consumption by bacteria attached on suspended carriers. As a biofilm process, the substrates are transported from the bulk phase to the biofilm passing through a mass transfer resistance layer. This study proposes a methodology to determine the external mass transfer coefficient and identify the influence of the mixing intensity on the conversion process in-situ in MBBR systems.

Simultaneous parameters identifiability and estimation of an E. coli metabolic network model.

This work proposes a procedure for simultaneous parameters identifiability and estimation in metabolic networks in order to overcome difficulties associated with lack of experimental data and large number of parameters, a common scenario in the modeling of such systems. As case study, the complex real problem of parameters identifiability of the Escherichia coli K-12 W3110 dynamic model was investigated, composed by 18 differential ordinary equations and 35 kinetic rates, containing 125 parameters. With the procedure, model fit was improved for most of the measured metabolites, achieving 58 parameters estimated, including 5 unknown initial conditions.

A growth kinetic model of Kluyveromyces marxianus cultures on cheese whey as substrate.

This work presents a multi-route, non-structured kinetic model for determination of microbial growth and substrate consumption in an experimental batch bioreactor in which beta-galactosidase is produced by Kluyveromyces marxianus growing on cheese whey. The main metabolic routes for lactose, and oxygen consumption, cell growth, and ethanol production are derived based on experimental data. When these individual rates are combined into a single growth rate, by rewriting the model equations, the model re-interpretation has a complexity similar to that of the usual variations of the Monod kinetic model, available in the literature.