Search results for "Chemical engineering"
showing 10 items of 5892 documents
Effect of Confinement and Coulomb Interactions on the Electronic Structure of the (111) LaAlO3/SrTiO3 Interface
2023
A tight binding supercell approach is used for the calculation of the electronic structure of the (111) LaAlO3/SrTiO3 interface. The confinement potential at the interface is evaluated solving a discrete Poisson equation by means of an iterative method. In addition to the effect of the confinement, local Hubbard electron–electron terms are included at the mean-field level within a fully self-consistent procedure. The calculation carefully describes how the two-dimensional electron gas arises from the quantum confinement of electrons near the interface due to the band bending potential. The resulting electronic sub-bands and Fermi surfaces show full agreement with the electronic structure de…
Membranes for photocatalysis in water and wastewater treatment
2011
Abstract: The chapter reports the basic principles of heterogeneous photocatalysis together with a brief presentation of the types of membranes and membrane operations most widely used in this type of application. Coupling the two technologies with the aim of obtaining synergistic effects for conversion in liquid–solid systems is discussed and the relevant papers together with some case studies in pollutants abatement and reaction of synthesis are highlighted.
“Through-space” nuclear spin–spin couplings in ferrocenyl polyphosphanes and diphosphino cavitands: A new way of gathering structural information in …
2009
Abstract Nuclear magnetic resonance is an invaluable technique for investigating a variety of important issues ranging from the determination of molecular structure to therapeutic medical imaging. In this respect, the indirect nuclear spin–spin coupling involving common nuclei such as 1 H, 13 C or 31 P provides, via the J constant, conclusive data for compound characterization in solution. This electron-mediated nuclear spin coupling is usually regarded as being transmitted by covalently bonded magnetic atoms. However, several experimental and theoretical studies, first focused on constrained organofluorides, and more recently devoted to phosphane ligands highlighted the existence of very i…
Boundary controlled irreversible port-Hamiltonian systems
2021
Abstract Boundary controlled irreversible port-Hamiltonian systems (BC-IPHS) defined on a 1-dimensional spatial domain are defined by extending the formulation of reversible BC-PHS to irreversible thermodynamic systems controlled at the boundaries of their spatial domain. The structure of BC-IPHS has clear physical interpretation, characterizing the coupling between energy storing and energy dissipating elements. By extending the definition of boundary port variables of BC-PHS to deal with the irreversible energy dissipation, a set of boundary port variables are defined such that BC-IPHS are passive with respect to a given set of conjugated inputs and outputs. As for finite dimensional IPHS…
Cathodic reduction of hexavalent chromium coupled with electricity generation achieved by reverse-electrodialysis processes using salinity gradients
2014
Abstract A new approach for the simultaneous generation of electric energy and the treatment of waters contaminated by recalcitrant pollutants using salinity gradients was proposed. Reverse electrodialysis allows for the generation of electric energy from salinity gradients. Indeed, the utilization of different salt concentrations gives a potential difference between the electrodes which allows the generation of electric energy by using suitable electrolytes and an external circuit. The simultaneous generation of electric energy and the treatment of waters contaminated by Cr(VI) was successfully achieved for the first time by reverse electrodialysis processes using salinity gradients and pr…
Bone Fusion in Normal and Pathological Development is Constrained by the Network Architecture of the Human Skull
2016
The premature fusion of cranial bones, craniosynostosis, affects the correct development of the skull producing morphological malformations in newborns. To assess the susceptibility of each craniofacial articulation to close prematurely, we used a network model of the skull to quantify the link reliability (an index based on stochastic block modeling and Bayesian inference) of each articulation. We show that, of the 93 human skull articulations at birth, the few articulations that are associated with nonsyndromic craniosynostosis conditions have statistically significant lower reliability scores than the others. In a similar way, articulations that close during the normal postnatal developm…
The Role of Covalent Functionalization in the Thermal Stability and Decomposition of Hybrid Layered Hydroxides
2020
The room temperature synthesis of two Co-based hybrid layered hydroxides containing the same organic ligand (suberate [Sub]), one connected through purely electrostatic interactions (CoAl layered double hydroxide [LDH]), and the other covalently functionalized (α-CoII simonkolleite phase) has been carried out. The magnetic properties exhibit an acute difference in the magnetization temperatures (from ≈10 K for the CoAl-LDH to ≈55 K for the α-CoII). Moreover, the role of the covalent functionalization in the thermal stability and the decomposition has been investigated by a forefront characterization tool consisting of thermogravimetric analysis coupled with gas chromatography and mass spect…
A quantitative assessment of the effect of distributor type on particle circulation
1997
Abstract Garncarek's quantitative index of inhomogeneity has been used to compare the effect of distributor type on the degree of uniformity of solids mixing in a gas-fluidized bed assessed by following a tracer particle using the technique of Positron Emission Particle Tracking. The bed was a sand of 475 μm diameter fluidized at 2 U mf and contained within a column of 150 mm diameter. A porous and perforated plate distributor are compared. The index shows that tracer locations are generally more homogeneously distributed throughout the vertical section of the bed with the porous plate distributor. Behaviour varies with height and horizontal sections of the bed show that there is little dif…
Exploiting Cryo-EM Structural Information and All-Atom Simulations To Decrypt the Molecular Mechanism of Splicing Modulators.
2019
Splicing modulators (SMs) pladienolides, herboxidienes, and spliceostatins exert their antitumor activity by altering the ability of SF3B1 and PHF5A proteins, components of SF3b splicing factor, to recognize distinct intron branching point sequences, thus finely calibrating constitutive/alternative/aberrant splicing of pre-mRNA. Here, by exploiting structural information obtained from cryo-EM data, and by performing multiple μs-long all-atom simulations of SF3b in apo form and in complex with selected SMs, we disclose how these latter seep into the narrow slit at the SF3B1/PHF5A protein interface. This locks the intrinsic open/closed conformational transitions of SFB1's solenoidal structure…
A multiphase multiobjective dynamic genome-scale model shows different redox balancing among yeast species of the saccharomyces genus in fermentation
2021
Yeasts constitute over 1,500 species with great potential for biotechnology. Still, the yeast Saccharomyces cerevisiae dominates industrial applications, and many alternative physiological capabilities of lesser-known yeasts are not being fully exploited. While comparative genomics receives substantial attention, little is known about yeasts’ metabolic specificity in batch cultures. Here, we propose a multiphase multiobjective dynamic genome-scale model of yeast batch cultures that describes the uptake of carbon and nitrogen sources and the production of primary and secondary metabolites. The model integrates a specific metabolic reconstruction, based on the consensus Yeast8, and a kinetic …