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35 results for “Alkane”
Macrofauna, granulometry, n-alkanes and PAH's in sediments of the sandy beaches of the state of Yucatan: November 2018.
<p>This collection corresponds to the species registered and pollutants on sandy beaches of the State of Yucatan, Mexico, using the MBON P2P sampling protocol for sandy beaches, with funding from the LANRESC UNAM-CONACYT (Laboratorio Nacional de Resiliencia Costera, Universidad NAcional Autonoma de Mexico - CONACyT)</p>
Thermophysical properties of n-alkanes, 1-alcohols, and methyl esters
<p>This dataset contains reference data for thermophysical properties required for liquid droplet evaporation calculations for n-alkanes, 1-alcohols, and methyl esters. The dataset was used in "Evaluation of material property estimating methods for n-alkanes, 1-alcohols, and methyl esters for droplet evaporation calculations" published in Heat and Mass Transfer (Springer, <a href="https://doi.org/10.1007/s00231-021-03059-0">https://doi.org/10.1007/s00231-021-03059-0</a>). For the detailed references and origin of the data, please see the published paper.</p>
DFT Calculated xyz Files in Support of "Bidentate Rh(I)-Phosphine Complexes for the C-H Activation of Alkanes: Computational Modelling and Mechanistic Insight"
<p>Theoretically calculated xyz files for propane, carbon monoxide, butyraldehyde and multiple Rh-phosphine complexes as well as transition states relevant for the C-H activation and subsequent carbonylation of alkanes.</p> <p>All quantum chemical simulations were performed using the Gaussian 16 software package. Closed-shell equilibrium structures, i.e., minima and transition states (TSs) as well as electronic properties of educts, intermediates, and products involved in the C-H activation of propane (methyl group activation) and subsequent steps mediated by the Rh complexes were obtained at the DFT level of theory. The range-separated B97XD functional was employed. The def2-SVP basis set and the respective effective core potential (ECP) were utilized for all atoms. TSs were fully optimized at the same level of theory using the rational function optimization (RFO) approach as well as nudged elastic band (NEB) method as implemented in the pysisyphus<sup> </sup>software suite. Subsequently, a vibrational analysis was carried out for each stationary point to verify that a minimum or first-order saddle point was obtained on the 3<em>N</em>-6-dimensional potential energy (hyper)surface (PES).</p>
Alkane dataset for reactive chemistry neural network potentials at DFT and CASPT2 level
<p>datasets used for training and evaluating neural networks in the following work: Neural Network Potentials for Reactive Chemistry: CASPT2 Quality Potential Energy Surfaces for Bond Breaking <a href="https://doi.org/10.26434/chemrxiv-2023-13cv6">https://doi.org/10.26434/chemrxiv-2023-13cv6</a></p>
Efficacy and Safety of Fluticasone Propionate(FP)/ Salmeterol Xinafoate (SLM) Hydro Fluoro Alkane (HFA) Metered Dose Inhaler (MDI) in Pediatric Patients With Bronchial Asthma
ClinicalTrials.gov study NCT02113436. IPD Sharing: Not stated. Countries: 1. Publications: 1.
Time-integrated δ²H in n-alkanes and carbohydrates from boreal needles reveal intra-annual physiological and environmental signals
Open the record for dataset details and reuse information.
Carbon and hydrogen isotope fractionation during uncultured aerobic oxidation of short-chain alkanes that discharged from a natural hydrothermal system
<p>Aerobic oxidation of short-chain alkanes was observed in gas samples from the Lutao intertidal hydrothermal vents in Taiwan, during storage without adding strains and replenishing substrates at 20 <sup>o</sup>C up to 29 months. The carbon isotope fractionation factors (<em>ε<sub>C</sub></em>) of methane (C<sub>1</sub>), ethane (C<sub>2</sub>), and propane (C<sub>3</sub>), were calculated using the Rayleigh fractionation equation to be -37.1 ± 7.5‰, -14.8 ± 4.8‰, and -4.7 ± 5.2‰, respectively. The hydrogen isotope fractionation factor (<em>ε<sub>H</sub></em>) of methane was determined to be -281 ± 187‰. DNA sequencing of the 16sRNA gene in the vent fluids suggests that aerobic oxidation is dominated by methanotrophs of the genera <em>Methylomicrobium</em> and <em>Methylophaga,</em> which use the ribulose monophosphate pathway (RuMP). The degrees of isotope fractionation (<em>ε<sub>C</sub></em> and <em>ε<sub>H</sub></em> values) herein are larger than previously reported values, possibly due to the limited O<sub>2</sub> supply and low abundance of aerobic methane-oxidizing bacteria in the experiments. Since the fractionation factor of methane is higher than those of ethane and propane, the aerobic oxidation of thermogenic or microbial alkanes could produce carbon isotope reversal, which is frequently noted as a trait of abiotic hydrocarbons. This work demonstrates that in addition to anaerobic microbial oxidation, aerobic oxidation with a low cell density can also produce significant isotope fractionation of alkanes in geological closed/semi-closed environments that are characterized by moderate temperatures and a limited supply of substrates and O<sub>2</sub>; these environments include cold seeps, mud volcanoes, and low-temperature hydrothermal aquifers/reservoirs.</p>
LTF Alkane Gromos54A7 models
<p>Alkanes between heptane and docosane, modelled with GROMOS 54a7.</p> <p>MDP options generally follow the GROMOS 54a7 paper: https://dx.doi.org/10.1007/s00249-011-0700-9 with the exception of dt=1 fs due to some instabilities with longer alkanes in melt.</p> <p>Simulations containing melts of heptadecane, octadecane, nonadecane, heneicosane and docosane will need to be rerun in a higher T due to formation of a solid.</p>
Figure Data for "Crystallization of n-alkanes under anisotropic nano-confinement in lipid bilayers"
<p>Data contained in the figures in the preprint entitled "Crystallization of n-alkanes under anisotropic nano-confinement in lipid bilayers"; to be published on ChemRxiv.</p>
No bridge between us: EXAFS and computations confirm two distant iron ions comprise the active site of alkane monooxygenase (AlkB)
<p>This dataset contains computational data for the paper "No bridge between us: EXAFS and computations confirm two distant iron ions comprise the active site of alkane monooxygenase (AlkB)". All computations in this repository were performed by Clorice Reinhardt, a Arnold O. Beckman Postdoctoral Fellow in the Chemical Sciences in Prof. Heather Kulik's lab at MIT, and EXAFS data uploaded was analyzed and prepared for this repository by Christopher J. Pollock</p>
Ignition delay data of straight-chain alkanes
<p>The dataset has ignition delay values of butane, pentane, hexane, heptane, decane, nonane, decane, dodecane and hexadecane. The dataset contains below columns:</p> <p> Data_Source : The code associated with a source of the data (Data is obtained from multiple sources. This code is useful to identify the source)<br> Diluant Type : Diluant used Ar/N2<br> Diluant(%) : Percentage of diluant used<br> Equv(phi) : Equivalence ratio<br> Fuel : SMILE of fuel (useful to extract bonds)<br> Fuel(%) : Percentage of fuel used<br> Measured_wavelength(nm) : Species are measured at the wavelength<br> Mode_of_measurement : Type of technique used to measure Ignition delay time. (Species/Pressure/Temperature profile)<br> Oxidizer(%) : Percentage of oxygen supplied<br> P(atm) : Shock-tube Pressure<br> P_Error(%) : Error in measurement of pressure<br> Research_group : Indicates data associated with combustion group<br> Shocktube_dia(cm) : Diameter of shock-tube used to measure the ignition delay<br> Species_measurement_Error: Error in the measurement of species profile<br> Species_name : Species name by which ignition delay is measured<br> T(K) : Reported temperature at which ignition delay is measured<br> T_Error(%) : Error in measurement of temperature<br> Time(μs) : Ignition delay time (target variable)</p> <p> </p>
Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework
<p>Dataset to accompany "Exploring Mechanistic Routes for Light Alkane Oxidation with an Iron-Triazolate Metal–Organic Framework" by Andrew S. Rosen, Justin M. Notestein, and Randall Q. Snurr</p>
MicroED Characterization of a Robust Cationic σ-Alkane Complex Stabilized by the [B(3,5-(SF5)2C6H3)4]– Anion, via On-Grid Solid/Gas Single-Crystal to Single-Crystal Reactivity.
<p>3DED/MicroED datasets collected using a Thermo Fisher Scientific Glacios microscope equipped with a Ceta-D Camera associated with the publication "MicroED Characterization of a Robust Cationic σ-Alkane Complex Stabilized by the [B(3,5- (SF5)2C6H3)4]– Anion, via On-Grid Solid/Gas Single-Crystal to Single-Crystal Reactivity." published in <a href="https://doi.org/10.1039/D2DT00335J">Dalton Transactions</a>. </p> <p>Data collection details: </p> <p>200kV, microprobe, gun lens 4, spot size 11, 30 µm C2 aperture. Illuminated area was ~4 µm and a 40 µm SA aperture was used. Under these conditions flux is ~0.01 e-/Å^2/s. Camera length calibrated from Al powder was 958.5 mm. Data acquired using EPU-D with following settings: 2x binning, 0.5 °/s, 2s exposure, rolling shutter, noise reduction mode enabled. </p> <p>MRC format images can be processed with DIALS using the FormatMRC dxtbx format (distributed with DIALS from version 3.5 onwards), use goniometer.axes=1,0,0. Some processing notes for the σ-alkane Complex ([1-NBA][S-BArF4] in the paper) can be found <a href="https://github.com/huwjenkins/ed_scripts/wiki/Processing-%5BRh(NBA)(dcpe)%5D%5BB(ArSF5)4%5D-data-from-zenodo.org-record-5760938">here</a>.</p>
Simulation data for the article ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" - Set3
<p>First set of simulation trajectories and input files for the manuscript ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes".</p> <p>System: DPPC + n-triacontane (CHARMM36); 288 DPPC, 19 water molecules per lipid, 343K</p> <p>Numbers of n-triacontane molecules are given in the file names.</p> <p>Simulations consisted of three 100ns runs, an .xtc trajectory is only included for the final run. Trajectories were created with -dt 10(ps) and -pbc nojump, as used for analysis in the manuscript. Solvent molecules were removed from the trajectories for file size reduction.</p>
Simulation data for the article ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" - Set1
<p>First set of simulation trajectories and input files for the manuscript ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes".</p> <p>Systems: DPPC + n-decane (CHARMM36); 72 DPPC, 7 water molecules per lipid, 333K unless otherwise noted in the file names.</p> <p>Numbers of n-decane molecules are given in the file names.</p> <p>Simulations consisted of three 100ns runs, an .xtc trajectory is only included for the final run. Trajectories were created with -dt 10(ps) and -pbc nojump, as used for analysis in the manuscript. Solvent molecules were removed from the trajectories for file size reduction.</p>
Simulation data for the article ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" - Set2
<p>First set of simulation trajectories and input files for the manuscript ,,Filling the gap with long n-alkanes: incorporation of C20 and C30 into phospholipid membranes" (submitted to Langmuir, under peer-review).</p> <p>System: DPPC + n-eicosane (CHARMM36); 72 DPPC, 18 water molecules per lipid, 333K, unless otherwise noted in the file name.</p> <p>Numbers of n-eicosane molecules are given in the file names.</p> <p>Simulations consisted of three 100ns runs, an .xtc trajectory is only included for the final run. Trajectories were created with -dt 10(ps) and -pbc nojump, as used for analysis in the manuscript. Solvent molecules were removed from the trajectories for file size reduction.</p>
Alkane data in the SZY18 peat core
<p>Exploring the seasonal atmospheric processes involved with hydroclimate changes of the East Asian Summer Monsoon (EASM) during the Mystery Interval (MI, 17.5-14.5 ka BP) will enhance understanding of the EASM climate system. Here the δ<sup>2</sup>H values of leaf wax <em>n</em>-alkanes (δ<sup>2</sup>H<sub>alk</sub>) in a wetland core retrieved from southern China are relatively negative during the MI, contrasting to positive excursion recorded by stalagmite δ<sup>18</sup>O. Considering the overlap of the primary synthesis time of leaf waxes in deciduous woody plants and periods of precipitation δ<sup>2</sup>H alteration in the EASM (late spring to early summer), we interpret the relatively negative signal of δ<sup>2</sup>H<sub>alk</sub> in the wetland core as the early onset of summer rainfall during the MI. The early onset of summer rainfall was likely due to the early northeastward shifting of the Western Pacific subtropical high due to the low land-sea thermogradient between the Qinghai-Tibet Plateau and the West Pacific Ocean.</p>
Data and code for "Large volume injection and assessment of reference standards for n-alkane δD and δ13C analysis via gas chromatography isotope ratio mass spectrometry"
<p>This file includes data and code related ot the publication, "<span>Large volume injection and assessment of reference standards for <em>n</em>-alkane δD and δ<sup>13</sup>C analysis via gas chromatography isotope ratio mass spectrometry" in Rapid Communications in Mass Spectrometry (in review). Included are datasets of <em>n</em>-alkane δD and δ<sup>13</sup>C measurements with a recently developed large-volume injeciton method. Measuremtns of reference standards and lake sediment samples from Eifel maar lakes of Germany are included. Additionally, code to implement the correction schemes and reporduce the figures and analysis described in the paper are included. </span></p>
MD simulation input files and results for ,,Atomistic MD simulations of n-alkanes in a phospholipid bilayer: CHARMM36 versus Slipids"
<p>Input files and trajectories of n-alkane/lipid systems used in the article: ,,Atomistic MD simulations of n-alkanes in a phospholipid bilayer: CHARMM36 versus Slipids".</p> <p>Equilibrated starting configurations were created using CHARMM36. Otherwise, filenames specifiy the force field used (C36 or SL), Temperature and system composition.</p> <p>.xtc trajectories were created using gmx trjconv with options -pbc nojump -dt 10. run2 equals simulations from 100-200ns, run3 equals 200-300ns. The first 100ns were excluded from the analysis and are not included in this dataset.</p> <p>Exemplary .mdp files have been included for both force-fields. Please refer to the manuscript for the force field sources and additional information.</p>
Examining the Self-Assembly of Patchy Alkane-Grafted Silica Nanoparticles using Molecular Simulation
<p>This is the dataset for the work published with the above title.</p>
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