Search results for "Chemical engineering"
showing 10 items of 5892 documents
Concurrent Molecular Dynamics Simulation of ST2 Water on a Transputer Array
1988
Abstract A concurrent implementation of a Molecular Dynamics program for ST2 water molecules is presented, which exploits the great potentialities of the Transputer arrays for statistical mechanical calculations. High load-balance efficiency is obtained using a new task decomposition algorithm which evenly distributes particles and interaction calculations among the processors. This approach can also help to solve efficiently the more general problem of task distribution in parallel computing of symmetric pairwise system properties.
ADME Prediction with KNIME: Development and Validation of a Publicly Available Workflow for the Prediction of Human Oral Bioavailability.
2020
In silico prediction of human oral bioavailability is a relevant tool for the selection of potential drug candidates and for the rejection of those molecules with less probability of success during the early stages of drug discovery and development. However, the high variability and complexity of oral bioavailability and the limited experimental data in the public domain have mainly restricted the development of reliable in silico models to predict this property from the chemical structure. In this study we present a KNIME automated workflow to predict human oral bioavailability of new drug and drug-like molecules based on five machine learning approaches combined into an ensemble model. Th…
Contextualized project-based learning for training chemical engineers in graphic expression
2021
Abstract This paper describes the planning of a computer-aided design (CAD) laboratory for training chemical engineers in graphic expression. The CAD laboratory was organised into four projects following a project-based learning method. Flipped classroom and contextualised learning were used to motivate the students and promote meaningful learning. The laboratory mainly focused on engaging the students by replicating 2D and 3D plans of common industrial engineering equipment and piping and instrumentation diagrams of industrial facilities. Two surveys carried out before and after the course showed that the student’s perception of their graphic expression skills significantly increased. Gend…
Genotoxicity investigations on nanomaterials: methods, preparation and characterization of test material, potential artifacts and limitations--many q…
2008
Nanomaterials display novel properties to which most toxicologists have not consciously been exposed before the advent of their practical use. The same properties, small size and particular shape, large surface area and surface activity, which make nanomaterials attractive in many applications, may contribute to their toxicological profile. This review describes what is known about genotoxicity investigations on nanomaterials published in the openly available scientific literature to-date. The most frequently used test was the Comet assay: 19 studies, 14 with positive outcome. The second most frequently used test was the micronucleus test: 14 studies, 12 of them with positive outcome. The A…
Fault detection for continuous-time switched systems under asynchronous switching
2013
In this chapter, the problem of FD for continuous-time switched systems under asynchronous switching is investigated. The designed FD filter is assumed to be asynchronous with the original systems. Attention is focused on designing a FD filter such that the estimation error between the residual and the fault is minimized in the sense of H ∞ norm. By employing piecewise Lyapunov function and ADT techniques, a sufficient condition for the existence of such a filter is exploited in terms of certain LMIs. Finally, an example is provided to illustrate the effectiveness of the proposed approach.
Xylochemicals and where to find them
2021
This article surveys a range of important platform and high value chemicals that may be considered primary and secondary 'xylochemicals'. A summary of identified xylochemical substances and their natural sources is provided in tabular form. In detail, this review is meant to provide useful assistance for the consideration of potential synthetic strategies using xylochemicals, new methodologies and the development of potentially sustainable, xylochemistry-based processes. It should support the transition from petroleum-based approaches and help to move towards more sustainability within the synthetic community. This feasible paradigm shift is demonstrated with the total synthesis of natural …
PET Chemistry: Radiopharmaceuticals
2021
Although many radiolabelled compounds for PET imaging have been developed so far, only a few have reached the status of a clinically established and routinely used PET radiopharmaceutical. At the early stage of development, a reasonable medical indication is obviously fundamental for a PET radiopharmaceutical to be further considered as clinically relevant. However, besides a favourable in vivo behaviour and appropriate imaging characteristics, certain criteria have to be fulfilled, such as a fast, straightforward and reliable radiosynthesis; an assured stability of the label as well as of the compound itself and a good availability of a suitable precursor. In particular, the ease and relia…
European Energy Efficiency Evaluation Based on the Use of Super-Efficiency Under Undesirable Outputs in SBM Models
2020
Although Data Envelopment Analysis models have been intensively used for measuring efficiency, the inclusion of undesirable outputs has extended their use to analyse relevant fields such as environmental efficiency. In this context, slacks-based measure (SBM) models offer a remarkable alternative, largely due to their ability to deal with undesirable outputs. Additionally, super-efficiency evaluation in DEA is a useful complementary analysis for ranking the performance of efficient DMUs and even mandatory for dynamic efficiency evaluation. An extension to this approach in the presence of undesirable outputs is here introduced and then applied in the context of the environmental efficiency i…
Investigating the cooling rate dependence of amorphous silica: A computer simulation study
1996
We use molecular dynamics computer simulations to study the dependence of the properties of amorphous silica on the cooling rate with which the glass has been produced. In particular we show that the density, the glass transition temperature, the radial distribution function and the distribution of the size of the rings depend on the cooling rate.
Synthesis, characterization and fine-tuning of bimodal poly(organosiloxane) nanoparticles
2010
Abstract The acid catalyzed sol–gel type synthesis of polyorganosiloxane core-shell nanoparticles with removable PDMS core in aqueous dispersion leads to the inherent formation of a bimodal size distribution with smaller spheres having approximately 26 nm radii and larger nanoparticles with 60 nm in radius. The origin of the self-organized bimodality is investigated and finally attributed to a combination of stabilization of the growing particles due to i) a miniemulsion-type stabilization by the ultrahydrophobe PDMS and ii) by surface co-stabilization by the employed surfactant. The significant influence of temperature, pH, stirrer speed and amount of the surfactant on the particle sizes a…