Search results for "Organic Compounds"
showing 10 items of 271 documents
Practical strategies for stable operation of HFF-QCM in continuous air flow
2013
Currently there are a few fields of application using quartz crystal microbalances (QCM). Because of environmental conditions and insufficient resolution of the microbalance, chemical sensing of volatile organic compounds in an open system was as yet not possible. In this study we present strategies on how to use 195 MHz fundamental quartz resonators for a mobile sensor platform to detect airborne analytes. Commonly the use of devices with a resonant frequency of about 10 MHz is standard. By increasing the frequency to 195 MHz the frequency shift increases by a factor of almost 400. Unfortunately, such kinds of quartz crystals tend to exhibit some challenges to obtain a reasonable signal-to…
Aspen Plus process-simulation model: Producing biogas from VOC emissions in an anaerobic bioscrubber
2018
A process-simulation model for a novel process consisted of an anaerobic bioscrubber was developed in Aspen Plus®. A novel approach was performed to implement the anaerobic reactor in the simulation, enabling it to be connected to the scrubber. The model was calibrated and validated using data from an industrial prototype that converted air emissions polluted with volatile organic compounds with an average daily concentration of 1129 mgC Nm−3 into bioenergy for more than one year. The scrubber, which showed a removal efficiency within 83-93%, was successfully predicted with an average absolute relative error of 5.2 ± 0.08% using an average height-to-theoretical-plate value of 1.05 ± 0.08 m …
Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations
1998
Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional (B3PW91) together with a continuum model. Geometries, energies, and vibrational spectra of glycine and alanine zwitterions are studied at the B3PW91/6-31+G∗∗ level and the results compared with those obtained at the HF and MP2/6-31+G∗∗ levels. Solvents effects are incorporated by means of an ellipsoidal cavity model with a multipolar expansion (up to sixth order) of the solute’s electrostatic potential. Our results confirm the validity of the B3PW91 functional for studying aminoacid chemistry in solution. Taking into account the more favorable scaling behavior of density funct…
Electrochemical Treatment of Synthetic Wastewaters Contaminated by Organic Pollutants at Ti 4 O 7 Anode. Study of the Role of Operative Parameters by…
2022
In the last years, an increasing attention has been devoted to the utilization of anodic oxidation (AO) technologies for the treatment of wastewater polluted by recalcitrant organics. Recently, Ti4O7 was proposed as a promising anode for AO for the treatment of various organics. Here the potential utilization of commercial Ti4O7 anodes has been evaluated considering the electrochemical treatment of synthetic wastewater contaminated by three very different organic molecules (namely, oxalic acid, phenol and Acid Orange 7), all characterized by a very high resistance to AO. The performances of Ti4O7 were compared with that of two largely investigated anodes: Boron-doped diamond (BDD), which is…
A quantum mechanics-molecular mechanics study of dissociative electron transfer : The methylchloride radical anion in aqueous solution
2002
The dissociative electron transfer reaction CH3Cl+e−→CH3•+Cl− in aqueous solution is studied by using a QM/MM method. In this work the quantum subsystem (a methylchloride molecule plus an electron) is described using density functional theory while the solvent (300 water molecules) is described using the TIP3P classical potential. By means of molecular dynamics simulations and the thermodynamic integration technique we obtained the potential of mean force (PMF) for the carbon–chlorine bond dissociation of the neutral and radical anion species. Combining these two free energy curves we found a quadratic dependence of the activation free energy on the reaction free energy in agreement with Ma…
A theory ofnonverticaltriplet energy transfer in terms of accurate potential energy surfaces: The transfer reaction from π,π* triplet donors to 1,3,5…
2004
Triplet energy transfer (TET) from aromatic donors to 1,3,5,7-cyclooctatetraene (COT) is an extreme case of "nonvertical" behavior, where the transfer rate for low-energy donors is considerably faster than that predicted for a thermally activated (Arrhenius) process. To explain the anomalous TET of COT and other molecules, a new theoretical model based on transition state theory for nonadiabatic processes is proposed here, which makes use of the adiabatic potential energy surfaces (PES) of reactants and products, as computed from high-level quantum mechanical methods, and a nonadiabatic transfer rate constant. It is shown that the rate of transfer depends on a geometrical distortion paramet…
Floral volatiles in a sapromyiophilous plant and their importance in attracting house fly pollinators
2015
Floral scent in sapromyiophilous plants often consists of complex blends with not only fetid (e.g., sulfides) but also sweet (e.g., terpenoids) volatile organic compounds and a recent study suggests that both groups of compounds are involved in pollinator attraction. However, little is known about the number and identity of compounds involved in pollinator attraction in these deceptive plants that mimic breeding sites of fly pollinators. In the present paper, we studied flower volatiles of sapromyiophilous Periploca laevigata and their capability to elicit biological responses in one of the pollinator species, Musca domestica. Floral volatiles were collected by dynamic headspace and analyse…
Crowdsourced analysis of fungal growth and branching on microfluidic platforms
2021
Fungal hyphal growth and branching are essential traits that allow fungi to spread and proliferate in many environments. This sustained growth is essential for a myriad of applications in health, agriculture, and industry. However, comparisons between different fungi are difficult in the absence of standardized metrics. Here, we used a microfluidic device featuring four different maze patterns to compare the growth velocity and branching frequency of fourteen filamentous fungi. These measurements result from the collective work of several labs in the form of a competition named the “Fungus Olympics.” The competing fungi included five ascomycete species (ten strains total), two basidiomycete…
Validation of a novel automatic deposition of bacteria and yeasts on MALDI target for MALDI-TOF MS-based identification using MALDI Colonyst robot
2017
Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS) -based identification of bacteria and fungi significantly changed the diagnostic process in clinical microbiology. We describe here a novel technique for bacterial and yeast deposition on MALDI target using an automated workflow resulting in an increase of the microbes' score of MALDI identification. We also provide a comparison of four different sample preparation methods. In the first step of the study, 100 Gram-negative bacteria, 100 Gram-positive bacteria, 20 anaerobic bacteria and 20 yeasts were spotted on the MALDI target using manual deposition, semi-extraction, wet deposition onto 70% formic …
Metabolomics of Human Amniotic Fluid and Maternal Plasma during Normal Pregnancy
2016
Metabolic profiles of amniotic fluid and maternal blood are sources of valuable information about fetus development and can be potentially useful in diagnosis of pregnancy disorders. In this study, we applied 1H NMR-based metabolic profiling to track metabolic changes occurring in amniotic fluid (AF) and plasma (PL) of healthy mothers over the course of pregnancy. AF and PL samples were collected in the 2nd (T2) and 3rd (T3) trimester, prolonged pregnancy (PP) until time of delivery (TD). A multivariate data analysis of both biofluids reviled a metabolic switch-like transition between 2nd and 3rd trimester, which was followed by metabolic stabilization throughout the rest of pregnancy proba…