CHEMEPASS – Innovative Tools to promote Chemical Engineering Mobility

CHEMEPASS – Innovative Tools to promote Chemical Engineering Mobilit

Numerical modeling tools for chemical vapor deposition

Development of general numerical simulation tools for chemical vapor deposition (CVD) was the objective of this study. Physical models of important CVD phenomena were developed and implemented into the commercial computational fluid dynamics software FLUENT. The resulting software can address general geometries as well as the most important phenomena occurring with CVD reactors: fluid flow patterns, temperature and chemical species distribution, gas phase and surface deposition. The physical models are documented which are available and examples are provided of CVD simulation capabilities

Public Health England's recovery tools: potential teaching resources?

The file attached to this record is the author's final peer reviewed version.Training to combat chemical and radiation accidents, incidents or attacks is critical for health professionals due to recent events involving these hazards or their use as unconventional weapons, such as the use of the nerve agent novichok in Salisbury, UK. Health professionals need to have appropriate knowledge and skills to effectively respond to future events involving any of these substances, which requires a rapid and coordinated response from different professionals to protect the environment and minimise the number of people exposed and reduce morbidity and mortality. However, despite chemical and radiation incidents becoming increasingly prevalent, literature reviews have shown that there is a lack of teaching of appropriate competences to face future crises in Europe, particularly amongst clinicians and other health professionals that would be part of the initial response. Thus, De Montfort University (DMU, UK) in collaboration with different academics from the University of Alcalá (Spain) and researchers from Public Health England (PHE) with comprehensive experience in environmental decontamination and restoration, have created a short training course for providing undergraduate/postgraduate students with basic skills to respond to chemical incidents, basic skills that are based on the major competences recently identified by the European Commission [1]. This novel training has been tested with students from different backgrounds in various European universities, recording high degrees of acquisition of the various basic competences that we developed to initially respond to chemical events [2]. To develop the practical part of this chemical training, we have incorporated the novel guidance and methodology developed by PHE to successfully tailor a protection and recovery response to any incident involving chemical substances, which is available in the “UK Recovery Handbook for Chemical Incidents” [3] and its web-based tools: “Chemical Recovery Navigation Tool” (CRNT, [4]) and “Chemical Recovery Record Form” (CRRF, [5]). These innovative resources aid the user to select effective protection, decontamination and restoration techniques or strategies from a pool of up-to-date options applicable to different environments according to the physicochemical properties of the chemical(s) involved and the area affected. The CRNT is accompanied by the CRRF, which facilitates collection and analysis of the necessary data to inform decisions, and an e-learning resource named “Chemical Recovery: Background” (CRB, [6]), which could facilitate the learning of environmental decontamination and restoration. We are currently developing a short training course to cover minor radiation incidents; this radiation training will follow the same methods used to develop the chemical training, but with the specific PHE recovery tools to tackle such events, specifically the “UK Recovery Handbooks for Radiation Incidents” [7] and its associated web-based tools “Radiation Recovery Navigation Tool” (Rad RNT, [8]), one for each environment: food production systems, inhabited areas and drinking water supplies. This communication will explore the use of the PHE’s Recovery Navigation Tools as potential resources to facilitate the acquisition of basic knowledge to tailor protection and recovery interventions for minor chemical and radiation incidents to protect the public

A Chemistry-Inspired Framework for Achieving Consensus in Wireless Sensor Networks

The aim of this paper is to show how simple interaction mechanisms, inspired by chemical systems, can provide the basic tools to design and analyze a mathematical model for achieving consensus in wireless sensor networks, characterized by balanced directed graphs. The convergence and stability of the model are first proven by using new mathematical tools, which are borrowed directly from chemical theory, and then validated by means of simulation results, for different network topologies and number of sensors. The underlying chemical theory is also used to derive simple interaction rules that may account for practical issues, such as the estimation of the number of neighbors and the robustness against perturbations. Finally, the proposed chemical solution is validated under real-world conditions by means of a four-node hardware implementation where the exchange of information among nodes takes place in a distributed manner (with no need for any admission control and synchronism procedure), simply relying on the transmission of a pulse whose rate is proportional to the state of each sensor.Comment: 12 pages, 10 figures, submitted to IEEE Sensors Journa

An Ensemble Model of QSAR Tools for Regulatory Risk Assessment

Quantitative structure activity relationships (QSARs) are theoretical models that relate a quantitative measure of chemical structure to a physical property or a biological effect. QSAR predictions can be used for chemical risk assessment for protection of human and environmental health, which makes them interesting to regulators, especially in the absence of experimental data. For compatibility with regulatory use, QSAR models should be transparent, reproducible and optimized to minimize the number of false negatives. In silico QSAR tools are gaining wide acceptance as a faster alternative to otherwise time-consuming clinical and animal testing methods. However, different QSAR tools often make conflicting predictions for a given chemical and may also vary in their predictive performance across different chemical datasets. In a regulatory context, conflicting predictions raise interpretation, validation and adequacy concerns. To address these concerns, ensemble learning techniques in the machine learning paradigm can be used to integrate predictions from multiple tools. By leveraging various underlying QSAR algorithms and training datasets, the resulting consensus prediction should yield better overall predictive ability. We present a novel ensemble QSAR model using Bayesian classification. The model allows for varying a cut-off parameter that allows for a selection in the desirable trade-off between model sensitivity and specificity. The predictive performance of the ensemble model is compared with four in silico tools (Toxtree, Lazar, OECD Toolbox, and Danish QSAR) to predict carcinogenicity for a dataset of air toxins (332 chemicals) and a subset of the gold carcinogenic potency database (480 chemicals). Leave-one-out cross validation results show that the ensemble model achieves the best trade-off between sensitivity and specificity (accuracy: 83.8 % and 80.4 %, and balanced accuracy: 80.6 % and 80.8 %) and highest inter-rater agreement [kappa (κ): 0.63 and 0.62] for both the datasets. The ROC curves demonstrate the utility of the cut-off feature in the predictive ability of the ensemble model. This feature provides an additional control to the regulators in grading a chemical based on the severity of the toxic endpoint under study

Xenopus: An ideal system for chemical genetics

Chemical genetics, or chemical biology, has become an increasingly powerful method for studying biological processes. The main objective of chemical genetics is the identification and use of small molecules that act directly on proteins, allowing rapid and reversible control of activity. These compounds are extremely powerful tools for researchers, particularly in biological systems that are not amenable to genetic methods. In addition, identification of small molecule interactions is an important step in the drug discovery process. Increasingly, the African frog Xenopus is being used for chemical genetic approaches. Here, we highlight the advantages of Xenopus as a first-line in vivo model for chemical screening as well as for testing reverse engineering approaches. genesis 50:207–218, 2012. © 2012 Wiley Periodicals, Inc

Tools for chemical synthesis in microsystems

Chemical synthesis in microsystems has evolved from simple proof-of-principle examples to become a general technique in academia and industry. Numerous such “flow chemistry” applications are now found in pharmaceutical and fine chemical synthesis. Much of the development has been based on systems employing macroscopic flow components and tubes, rather than the integrated chip technology envisioned by the lab-on-a-chip community. We review the major developments in systems for flow chemistry and discuss limitations underlying the development of chip-scale integrated systems

The pharmacological regulation of cellular mitophagy

Small molecules are pharmacological tools of considerable value for dissecting complex biological processes and identifying potential therapeutic interventions. Recently, the cellular quality-control process of mitophagy has attracted considerable research interest; however, the limited availability of suitable chemical probes has restricted our understanding of the molecular mechanisms involved. Current approaches to initiate mitophagy include acute dissipation of the mitochondrial membrane potential (ΔΨm) by mitochondrial uncouplers (for example, FCCP/CCCP) and the use of antimycin A and oligomycin to impair respiration. Both approaches impair mitochondrial homeostasis and therefore limit the scope for dissection of subtle, bioenergy-related regulatory phenomena. Recently, novel mitophagy activators acting independently of the respiration collapse have been reported, offering new opportunities to understand the process and potential for therapeutic exploitation. We have summarized the current status of mitophagy modulators and analyzed the available chemical tools, commenting on their advantages, limitations and current applications

Classification of analytics, sensorics, and bioanalytics with polyelectrolyte multilayer capsules

Polyelectrolyte multilayer (PEM) capsules, constructed by LbL (layer-by-layer)-adsorbing polymers on sacrificial templates, have become important carriers due to multifunctionality of materials adsorbed on their surface or encapsulated into their interior. They have been also been used broadly used as analytical tools. Chronologically and traditionally, chemical analytics has been developed first, which has long been synonymous with all analytics. But it is not the only development. To the best of our knowledge, a summary of all advances including their classification is not available to date. Here, we classify analytics, sensorics, and biosensorics functionalities implemented with polyelectrolyte multilayer capsules and coated particles according to the respective stimuli and application areas. In this classification, three distinct categories are identified: (I) chemical analytics (pH; K+, Na+, and Pb2+ ion; oxygen; and hydrogen peroxide sensors and chemical sensing with surface-enhanced Raman scattering (SERS)); (II) physical sensorics (temperature, mechanical properties and forces, and osmotic pressure); and (III) biosensorics and bioanalytics (fluorescence, glucose, urea, and protease biosensing and theranostics). In addition to this classification, we discuss also principles of detection using the above-mentioned stimuli. These application areas are expected to grow further, but the classification provided here should help (a) to realize the wealth of already available analytical and bioanalytical tools developed with capsules using inputs of chemical, physical, and biological stimuli and (b) to position future developments in their respective fields according to employed stimuli and application areas