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Partitioning and interfacial tracer tests for NAPL source zone characterisation at a former gasification plant
Published in Poul L. Bjerg, Peter Engesgaard, Thomas D. Krom, Groundwater 2000, 2020
M. Piepenbrink, C. Eberhardt, T. Ptak, P. Grathwohl
In-situ PITTs allow the determination of the NAPL amount and distribution in the whole subsurface area, that is flushed during an experiment. This study focuses on the determination of tar oil residual saturations based on PITT. The alcohols Isopropanol (IPA), 2,3-Dimethyl-2-Butanol (2.3DM-2-B), 4-Methyl-2-Pentanol (4-M-2-P), 1-Hexanol (1-HEX) and 2,4-DM-3-Pentanol (2,4-DM-3-P) are suitable partitioning tracers and can easily be detected by GC-FID analysis even in the presence of high contaminant concentrations in the water. Marlinat, an anionic surfactant is used as interfacial tracer and can be analized by IC conductivity measurement. NaCl was used as conservative tracer and was detected by a conductivity electrode.
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Published in Allan F. M. Barton, and Solubility Parameters, 2018
poly1-PENTENE — In a collection of theta temperatures (where χ = 0.50), Elias and Bührer318 reported the following values: phenetole, 48°C (atactic) and 56°C (isotactic); 2-pentanol, 62°C (isotactic); and isoamyl acetate, 31 to 32°C (isotactic polymer).
Flash point prediction of binary partially and totally miscible alcohol-water mixtures by various equation of states and experimental validation
Published in Chemical Engineering Communications, 2023
Mahdi Yousefi, Elahe Mansouri, Hossein Jalaei Salmani, Mohammad Reza Moradi, Horng-Jang Liaw, Kazem Lakzian
The predictive method proposed by Jalaei et al. (Jalaei Salmani et al. 2018) and followed by Lakzian et al. (Lakzian et al. 2020) that was described in the previous section was applied to compute the FP of methanol + water, ethanol + water, propanol + water, isopropanol + water, 1-butanol + water, 2-butanol + water, isobutanol + water, 1-pentanol + water, 2-pentanol + water, 3-pentanol + water, and 1-hexanol + water using SRK and PR EoS. For this purpose, critical temperature and pressure of pure compounds, along with their acentric factors, are required, where Table 1 provides such information. The FPs of 2-pentanol + water and 3-pentanol + water binary mixtures are also studied by CPA EoS, while the CPA parameters are required to model the mixtures; Table 2 gives the CPA parameters of water, 2-pentanol, 3-pentanol, and 1-hexanol.
Reaction of Pentanol isomers with OH radical – A theoretical perspective
Published in Molecular Physics, 2018
Basheer Aazaad, Senthilkumar Lakshmipathi
A saturated aliphatic alcohol, Pentanol has three isomeric forms namely 1-Pentanol, 2-Pentanol and 3-Pentanol. The relative energy analysis of these three molecular entities shows that the 2-Pentanol isomeric form is the most stable form and possesses lower energy than 1-Pentanol and 3-Pentanol isomers by 3.47 and 2.06 kcal/mol, respectively. However, the relative energy difference of three isomeric forms is less than 4 kcal/mol. Hence, they undergo degradation reaction with atmospheric oxidants. The highly reactive atmospheric oxidants like OH, Cl, NO3 radicals react exclusively with oxygenated volatile organic compounds. In the present study, all the three Pentanol isomers are expected to undergo H-atom abstraction reactions rather than OH addition reaction due to the lack of unsaturated double bonds in the parent molecule. The geometries of reactant (R), reactant complexes (RCs), TS, product complexes (PCs) and product (P) were optimised at M06-2X level of theory, and the structures are shown in Supplementary Information Figure S1. The relative energy, enthalpy and Gibbs free energy of the initial reactions of 1-Pentanol, 2-Pentanol and 3-Pentanol, calculated at M06-2X, MPW1K, BHandHLYP, MP2 and CCSD(T) functional with 6-311+G(d,p) basis set, are given in Tables 1–3, respectively.