Vapor pressures and lattice energies of oxalic acid, mesotartaric acid, phloroglucinol, myoinositol, and their hydrates

Wit, H. G. M. de; Bouwstra, Joke A.; Blok, J.G.; Kruif, C. G. de

doi:10.1063/1.444836

Cited by 37 publications

(33 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The hypothesis can be tested by comparing p •, L (T ) and p •,S (T ) from different measurement techniques. Measurements of p •,S for all compounds studied here are available, including direct measurement by KEMS (Booth et al, 2010), extrapolation from T ≈ 340 K using Knudsen mass-loss effusion (Ribeiro da Silva et al, 2000;Ribeiro da Silva et al, 2001), and extrapolation from 411 K < T < 440 K using a simultaneous torsion and mass-loss effusion technique (de Wit et al, 1983). These measurements are summarized in Table 4 and graphically depicted in Fig.…”

Section: Comparison To Solid-state Resultsmentioning

confidence: 99%

Vapor pressures of substituted polycarboxylic acids are much lower than previously reported

et al. 2013

View full text Add to dashboard Cite

The partitioning of compounds between the aerosol and gas phase is a primary focus in the study of the formation and fate of secondary organic aerosol. We present measurements of the vapor pressure of 2-methylmalonic (isosuccinic) acid, 2-hydroxymalonic (tartronic) acid, 2-methylglutaric acid, 3-hydroxy-3-carboxy-glutaric (citric) acid and DL-2,3-dihydroxysuccinic (DL-tartaric) acid, which were obtained from the evaporation rate of supersaturated liquid particles levitated in an electrodynamic balance. Our measurements indicate that the pure component liquid vapor pressures at 298.15 K for tartronic, citric and tartaric acids are much lower than the same quantity that was derived from solid state measurements in the only other room temperature measurement of these materials (made by Booth et al., 2010). This strongly suggests that empirical correction terms in a recent vapor pressure estimation model to account for the inexplicably high vapor pressures of these and similar compounds should be revisited, and that due caution should be used when the estimated vapor pressures of these and similar compounds are used as inputs for other studies

show abstract

Section: Comparison To Solid-state Resultsmentioning

confidence: 99%

Vapor pressures of substituted polycarboxylic acids are much lower than previously reported

et al. 2013

View full text Add to dashboard Cite

show abstract

“…Additionally, such a large hole would result in too high a pressure in the ionization region of the KEMS, which would result in a risk of the ioniser burning out. The data shown in Table 4 is the average of 3 independent runs using literature (de Wit et al, 1982) values for oxalic acid as the calibration compound with either the Faraday Cup detector or the SEM detector, and 1 run which used our malonic acid values as the calibration with the SEM detector. The reported errors are the standard deviation over 4 runs.…”

Section: Resultsmentioning

confidence: 99%

Design and construction of a simple Knudsen Effusion Mass Spectrometer (KEMS) system for vapour pressure measurements of low volatility organics

Markus²,

et al. 2009

View full text Add to dashboard Cite

Abstract.A design of and initial results from a Knudsen Effusion Mass Spectrometer (KEMS) are presented. The design was adapted from high temperature alloy studies with a view to using it to measure vapour pressures for low volatility organics. The system uses a temperature controlled cell with an effusive orifice. This produces a molecular beam which is sampled by a quadropole mass spectrometer with electron impact ionization calibrated to a known vapour pressure. We have determined P (298 K) and H sub of the first 5 saturated straight chain dicarboxylic acids: 2.15±1.19×10 −2 Pa and 75±19 KJ mol −1 respectively for oxalic acid, 5.73±1.14×10 −4 Pa and 91±4 KJ mol −1 for Malonic acid, 1.13±0.47×10 −4 Pa and 93±6 KJ mol −1 for Succinic acid, 4.21±1.66×10 −4 Pa and 123±22 KJ mol −1 for Glutaric acid and 6.09±3.85×10 −6 Pa and 125±40 KJ mol −1 for Adipic acid.

show abstract

“…The X23 database contains two polymorphs of oxalic acid, for which the experimental energy difference between the α and β forms amounts to only 0.05 kcal/mol. 240,253,279 Yet, current vdW-inclusive first-principle approaches yield energy differences between about −1 and 1 kcal/mol. PBE+MBD has an absolute error in the difference of only 0.12 kcal/mol but predicts the wrong ordering, 7 whereas PBE0+MBD correctly predicts the ordering with an absolute error of 0.22 kcal/mol, illustrating how subtle the differences in the two polymorphs are.…”

Section: Benchmark Databasesmentioning

confidence: 99%

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

2017

View full text Add to dashboard Cite

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and influence the structure, stability, dynamics, and function of molecules and materials throughout chemistry, biology, physics, and materials science. These forces are quantum mechanical in origin and arise from electrostatic interactions between fluctuations in the electronic charge density. Here, we explore the conceptual and mathematical ingredients required for an exact treatment of vdW interactions, and present a systematic and unified framework for classifying the current first-principles vdW methods based on the adiabatic-connection fluctuation−dissipation (ACFD) theorem (namely the Rutgers−Chalmers vdW-DF, Vydrov−Van Voorhis (VV), exchange-hole dipole moment (XDM), Tkatchenko−Scheffler (TS), many-body dispersion (MBD), and random-phase approximation (RPA) approaches). Particular attention is paid to the intriguing nature of many-body vdW interactions, whose fundamental relevance has recently been highlighted in several landmark experiments. The performance of these models in predicting binding energetics as well as structural, electronic, and thermodynamic properties is connected with the theoretical concepts and provides a numerical summary of the state-of-the-art in the field. We conclude with a roadmap of the conceptual, methodological, practical, and numerical challenges that remain in obtaining a universally applicable and truly predictive vdW method for realistic molecular systems and materials.

show abstract

Vapor pressures and lattice energies of oxalic acid, mesotartaric acid, phloroglucinol, myoinositol, and their hydrates

Cited by 37 publications

References 19 publications

Vapor pressures of substituted polycarboxylic acids are much lower than previously reported

Vapor pressures of substituted polycarboxylic acids are much lower than previously reported

Design and construction of a simple Knudsen Effusion Mass Spectrometer (KEMS) system for vapour pressure measurements of low volatility organics

First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

Contact Info

Product

Resources

About