Thermodynamics Simulations Applied to Gas-Solid Materials Fabrication Processes

Blanquet, Elisabeth; Nuta, Ioana

doi:10.5772/51377

Cited by 1 publication

(1 citation statement)

References 36 publications

(38 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…KEMS studies on organometallic compounds have been published at SIMaP. 21,323,324 As these compounds show ignition under atmospheric pressure, the cell is fitted with a valve controlled from outside. The sample is loaded and held in a glove box before transfer to the mass spectrometer.…”

Section: Low-volatility Organics and Organometallicsmentioning

confidence: 99%

Knudsen effusion mass spectrometry: Current and future approaches

Jacobson,

Colle,

Stolyarova

et al. 2024

Rapid Comm Mass Spectrometry

View full text Add to dashboard Cite

RationaleKnudsen effusion mass spectrometry (KEMS) has been a powerful tool in physical chemistry since 1954. There are many excellent reviews of the basic principles of KEMS in the literature. In this review, we focus on the current status and potential growth areas for this instrumental technique.MethodsWe discuss (1) instrumentation, (2) measurement techniques, and (3) selected novel applications of the technique. Improved heating methods and temperature measurement allow for better control of the Knudsen cell effusive source. Accurate computer models of the effusive beam and its introduction to the ionizer allow optimization of such parameters as sensitivity and removal of background signals. Computer models of the ionizer allow for optimized sensitivity and resolution. Additionally, data acquisition systems specifically tailored to a KEMS system permit improved quantity and quality of data.ResultsKEMS is traditionally utilized for thermodynamic measurements of pure compounds and solutions. These measurements can now be strengthened using first principles and model‐based computational thermochemistry. First principles can be used to calculate accurate Gibbs energy functions (gefs) for improving third law calculations. Calculated enthalpies of formation and dissociation energies from ab initio methods can be compared to those measured using KEMS. For model‐based thermochemistry, solution parameters can be derived from measured thermochemical data on metallic and nonmetallic solutions. Beyond thermodynamic measurements, KEMS has been used for many specific applications. We select examples for discussion: measurements of phase changes, measurement/control of low‐oxygen potential systems, thermochemistry of ultrahigh‐temperature ceramics, geological applications, nuclear applications, applications to organic and organometallic compounds, and thermochemistry of functional room temperature materials, such as lithium ion batteries.ConclusionsWe present an overview of the current status of KEMS and discuss ideas for improving KEMS instrumentation and measurements. We discuss selected KEMS studies to illustrate future directions of KEMS.

show abstract

Section: Low-volatility Organics and Organometallicsmentioning

confidence: 99%