A novel dynamic flux balance analysis for modeling CHO cell fed-batch cultures with pH and temperature shifts.

While Dynamic Flux Balance Analysis provides a powerful framework for simulating metabolic behavior, incorporating operating conditions such as pH and temperature, which profoundly impact monoclonal antibodies production, remains challenging. This study presents an advanced dFBA model that integrates kinetic constraints formulated as functions of pH and temperature to predict CHO cell metabolism under varying operational conditions. The model was validated against data from 20 fed-batch experiments conducted in Ambr®250 bioreactors.

Trends and perspectives in deterministic MINLP optimization for integrated planning, scheduling, control, and design of chemical processes.

Mixed integer nonlinear programming (MINLP) in chemical engineering originated as a tool for solving optimal process synthesis and design problems. Since then, the application of MINLP has expanded to encompass control and operational decisions that are in line with the arising challenges faced by the industry, e.g.

The Binding Affinities of Serum Proteins to Nanoparticles.

Nanoparticles can be coated with targeting ligands to deliver medical agents to specific cells. Serum protein adsorption affects the binding of nanoparticles to target cells. We hypothesized that serum proteins and target receptors compete for binding to nanoparticles.

Transition-Metal-Doped CeO for the Reverse Water-Gas Shift Reaction: An Experimental and Theoretical Study on CO Adsorption and Surface Vacancy Effects.

Transition metal-doped ceria (M-CeO) catalysts (M=Fe, Co, Ni and Cu) with multiple loadings were experimentally investigated for reverse water gas shift (RWGS) reaction. Density functional theory (DFT) calculations were performed to benchmark the properties that impact catalytic activity of CO reduction. Temperature-programmed desorption (TPD) was conducted to study the CO binding strength on doped CeO surfaces; the trend of the energy along increasing metal loading agrees with the DFT calculations.

Nano-crumples induced Sn-Bi bimetallic interface pattern with moderate electron bank for highly efficient CO electroreduction.

CO electroreduction reaction offers an attractive approach to global carbon neutrality. Industrial CO electrolysis towards formate requires stepped-up current densities, which is limited by the difficulty of precisely reconciling the competing intermediates (COOH* and HCOO*). Herein, nano-crumples induced Sn-Bi bimetallic interface-rich materials are in situ designed by tailored electrodeposition under CO electrolysis conditions, significantly expediting formate production.

A Moving Front Kinetic Monte Carlo Algorithm for Moving Interface Systems.

This work presents the development of a new kinetic Monte Carlo algorithm, referred to as Moving Front kinetic Monte Carlo (MFkMC), for simulating processes subject to moving interfaces. This framework is designed to capture the movement of transiently varying interfaces in a kinetic-like manner so that its movement can be described using Monte Carlo sampling. The MFkMC algorithm accomplishes this task by evaluating the behavior of the interfacial molecules and assigning kinetic Monte Carlo-style rate equations that describe the transition probability that a molecule would advance into the neighboring phase, displacing an interfacial molecule from the opposing phase and thus changing the interface.

Structural and Morphological Engineering of Benzothiadiazole-Based Covalent Organic Frameworks for Visible Light-Driven Oxidative Coupling of Amines.

Covalent organic frameworks (COFs) are appealing platforms for photocatalysts because of their structural diversity and adjustable optical band gaps. The construction of efficient COFs for heterogeneous photocatalysis of organic transformations is highly desirable. Herein, we constructed a photoactive COF containing benzothiadiazole and triazine (BTDA-TAPT), for which the morphology and crystallinity might be easily tuned by slight synthetic variation.

Defect-Enriched Nitrogen Doped-Graphene Quantum Dots Engineered NiCo S Nanoarray as High-Efficiency Bifunctional Catalyst for Flexible Zn-Air Battery.

Flexible Zn-air batteries have recently emerged as one of the key energy storage systems of wearable/portable electronic devices, drawing enormous attention due to the high theoretical energy density, flat working voltage, low cost, and excellent safety. However, the majority of the previously reported flexible Zn-air batteries encounter problems such as sluggish oxygen reaction kinetics, inferior long-term durability, and poor flexibility induced by the rigid nature of the air cathode, all of which severely hinder their practical applications. Herein, a defect-enriched nitrogen doped-graphene quantum dots (N-GQDs) engineered 3D NiCo S nanoarray is developed by a facile chemical sulfuration and subsequent electrophoretic deposition process.

Construction of Oxygen-Deficient La(OH) Nanorods Wrapped by Reduced Graphene Oxide for Polysulfide Trapping toward High-Performance Lithium/Sulfur Batteries.

Despite the high theoretical capacity (2600 Wh kg) of a sulfur cathode, lithium/sulfur (Li/S) batteries still face several serious challenges on the road to commercial success. Herein, a unique three-dimensional hierarchical microsphere architecture assembled by oxygen-deficient La(OH) and reduced graphene oxide (rGO), as the sulfur host material for Li/S batteries, has been rationally designed using a facile spray-drying method for the first time. The robust microsphere architecture can reduce ion diffusion pathways and provide adequate space to modulate volume variation during cycling.

Self-Assembly of Spinel Nanocrystals into Mesoporous Spheres as Bifunctionally Active Oxygen Reduction and Evolution Electrocatalysts.

The present work introduces spinel oxide nanocrystals self-assembled into mesoporous spheres that are bifunctionally active towards catalyzing both the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER). The electrochemical evaluation reveals that (Ni,Co) O demonstrates a significantly positive-shifted ORR onset and half-wave potentials [-0.127 and -0.

Numerical modeling of solid-phase microextraction: binding matrix effect on equilibrium time.

Solid-phase microextraction (SPME) is a well-known sampling and sample preparation technique used for a wide variety of analytical applications. As there are various complex processes taking place at the time of extraction that influence the parameters of optimum extraction, a mathematical model and computational simulation describing the SPME process is required for experimentalists to understand and implement the technique without performing multiple costly and time-consuming experiments in the laboratory. In this study, a mechanistic mathematical model for the processes occurring in SPME extraction of analyte(s) from an aqueous sample medium is presented.

Carbon clusters on the Ni(111) surface: a density functional theory study.

To understand the nucleation of carbon atoms to form carbon clusters on transition metal substrates during chemical vapor deposition (CVD) synthesis, the structure, energetics, and mobility of carbon intermediates up to 6 atoms on the Ni(111) surface were investigated using Density Functional Theory (DFT). Carbon clusters were found to be more thermodynamically stable than adsorbed atomic carbon, with linear carbon structures being more stable than branched and ring structures. Carbon chains were also found to have higher mobility than branched configurations.