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Considine, Douglas M.; Considine, Glenn D.

doi:10.1007/978-1-4757-6918-0_11

Cited by 5 publications

(4 citation statements)

References 15 publications

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“…It is notable to point out that, in general, long-chain diacids ( n = 7–10) have relatively lower melting temperatures than short-chain diacids, and accordingly, lower T g s, based on the empirical rule T g ≈ (2/3)T m . Furthermore, the odd-numbered diacids have low melting temperatures and subzero T g s compared with their adjacent lower even-numbered diacids, owing to their inability to assume an in-plane orientation of both carboxylic groups with respect to the hydrocarbon chain [ 58 ]. Provided that T g serves as a useful parameter for predicting the cocrystallization propensity, this may help shed light on why some diacids are particularly difficult to apply for forming cocrystal.…”

Section: Resultsmentioning

confidence: 99%

Effects of the Glass-Forming Ability and Annealing Conditions on Cocrystallization Behaviors via Rapid Solvent Removal: A Case Study of Voriconazole

et al. 2020

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The kinetic entrapment of molecules in an amorphous phase is a common obstacle to cocrystal screening using rapid solvent removal, especially for drugs with a moderate or high glass-forming ability (GFA). The aim of this study was to elucidate the effects of the coformer’s GFA and annealing conditions on the nature of amorphous phase transformation to the cocrystal counterpart. Attempts were made to cocrystallize voriconazole (VRC) with four structural analogues, namely fumaric acid (FUM), tartaric acid (TAR), malic acid (MAL), and maleic acid (MAE). The overall GFA of VRC binary systems increased with decreasing glass transition temperatures (Tgs) of these diacids, which appeared as a critical parameter for predicting the cocrystallization propensity such that a high-Tg coformer is more desirable. A new 1:1 VRC-TAR cocrystal was successfully produced via a supercooled-mediated re-cocrystallization process, and characterized by PXRD, DSC, and FTIR. The cocrystal purity against the annealing temperature displayed a bell-shaped curve, with a threshold at 40 °C. The isothermal phase purity improved with annealing and adhered to the Kolmogorov–Johnson–Mehl–Avrami kinetics. The superior dissolution behavior of the VRC-TAR cocrystal could minimize VRC precipitation upon gastric emptying. This study offers a simple but useful guide for efficient cocrystal screening based on the Tg of structurally similar coformers, annealing temperature, and time.

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Section: Resultsmentioning

confidence: 99%

Effects of the Glass-Forming Ability and Annealing Conditions on Cocrystallization Behaviors via Rapid Solvent Removal: A Case Study of Voriconazole

et al. 2020

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“…Reproducibility refers to “closeness of agreement among repeated simulation results under the same initial conditions over time,” and accuracy refers to “conformity of a resulted value to an accepted standard (or scientific laws)” (Considine and Considine, 1999). The definitions of conformity and agreement often depend on the community or even the individual scientist’s point of view.…”

Section: Toward Extreme-scale Workflow Systemsmentioning

confidence: 99%

The future of scientific workflows

Deelman

Peterka

Altıntaş

et al. 2017

The International Journal of High Performance Computing Applica

142

101

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Today's computational, experimental, and observational sciences rely on computations that involve many related tasks. The success of a scientific mission often hinges on the computer automation of these workflows. In April 2015, the US Department of Energy (DOE) invited a diverse group of domain and computer scientists from national laboratories supported by the Office of Science, the National Nuclear Security Administration, from industry, and from academia to review the workflow requirements of DOE's science and national security missions, to assess the current state of the art in science workflows, to understand the impact of emerging extreme-scale computing systems on those workflows, and to develop requirements for automated workflow management in future and existing environments. This article is a summary of the opinions of over 50 leading researchers attending this workshop. We highlight use cases, computing systems, workflow needs and conclude by summarizing the remaining challenges this community sees that inhibit large-scale scientific workflows from becoming a mainstream tool for extreme-scale science.

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“…Hydroxyl group compounds can be polyols with low, medium or high functionality with low, medium or high hydroxyl values (OH value), respectively. Polyols with high average hydroxyl group functionality are needed for the production of rigid PU foams to ensure high dimensional, mechanical and thermal stability of the material [ 51 ]. A combination of epoxy ring-opening and transesterification or transamidation of fatty acids with polyfunctional alcohols can lead to such polyols, which would contain primary OH groups to ensure high cross-link density of obtained PU polymer matrix [ 52 , 53 , 54 ].…”

Section: Introductionmentioning

confidence: 99%

Impact of Different Epoxidation Approaches of Tall Oil Fatty Acids on Rigid Polyurethane Foam Thermal Insulation

et al. 2021

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A second-generation bio-based feedstock—tall oil fatty acids—was epoxidised via two pathways. Oxirane rings were introduced into the fatty acid carbon backbone using a heterogeneous epoxidation catalyst-ion exchange resin Amberlite IR-120 H or enzyme catalyst Candida antarctica lipase B under the trade name Novozym® 435. High functionality bio-polyols were synthesised from the obtained epoxidated tall oil fatty acids by oxirane ring-opening and subsequent esterification reactions with different polyfunctional alcohols: trimethylolpropane and triethanolamine. The synthesised epoxidised tall oil fatty acids (ETOFA) were studied by proton nuclear magnetic resonance. The chemical structure of obtained polyols was studied by Fourier-transform infrared spectroscopy and size exclusion chromatography. Average molecular weight and polydispersity of polyols were determined from size exclusion chromatography data. The obtained polyols were used to develop rigid polyurethane (PU) foam thermal insulation material with an approximate density of 40 kg/m3. Thermal conductivity, apparent density and compression strength of the rigid PU foams were determined. The rigid PU foams obtained from polyols synthesised using Novozym® 435 catalyst had superior properties in comparison to rigid PU foams obtained from polyols synthesised using Amberlite IR-120 H. The developed rigid PU foams had an excellent thermal conductivity of 21.2–25.9 mW/(m·K).

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K

Cited by 5 publications

References 15 publications

Effects of the Glass-Forming Ability and Annealing Conditions on Cocrystallization Behaviors via Rapid Solvent Removal: A Case Study of Voriconazole

Effects of the Glass-Forming Ability and Annealing Conditions on Cocrystallization Behaviors via Rapid Solvent Removal: A Case Study of Voriconazole

The future of scientific workflows

Impact of Different Epoxidation Approaches of Tall Oil Fatty Acids on Rigid Polyurethane Foam Thermal Insulation

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