Long-ranged heterogeneous structure in aqueous solutions of the deep eutectic solvent choline and geranate at the liquid–vapor interface

Felipe, Alfredo; Lovenduski, Christopher A.; Baker, Joseph L.; Lindberg, Gerrick E.

doi:10.1039/d2cp01530g

Cited by 5 publications

(7 citation statements)

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“…Each system consisted of infinitely repeated cells with periodic boundary conditions extending in all three directions. Interfaces are introduced following the scheme described by Felipe et al This work focuses on introducing our method, not examining these systems, so we leave in-depth description to other studies. − However, some description of the systems helps to provide context for the utility of this method and the results we report.…”

Section: Methodsmentioning

confidence: 99%

“…This liquid−vacuum system was previously reported by Felipe et al and is shown in Figure 5b. 9 The simulation contained 1000 water molecules, 400 geranic acid molecules, 400 choline cations, and 400 geranate anions. Collectively, geranic acid, choline, and geranate are sometimes called CAGE.…”

Section: Search Cone Length Hmentioning

confidence: 99%

“…16 Water interactions were described with the TIP3P model. 17 Full details of the simulations can be found in Felipe et al 9 2.6.3. Liquid−Gas System.…”

Section: Search Cone Length Hmentioning

confidence: 99%

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Identifying Local Interfaces

Cupp,

Engle,

Hardin

et al. 2023

J. Phys. Chem. B

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While interfacial regions often occupy a relatively small portion of a system, physical and chemical processes often proceed differently within them. It is therefore useful to identify interfacial regions to answer many questions in physical chemistry. Thermodynamic phases are often described by their density and local structure; therefore, interfacial regions can then be defined as regions with densities and structures that deviate from the properties of the neighboring phases. Using this perspective of local density and structure around an atom, we describe a "directed search cone" method that has proved useful in identifying atoms that sit at the interface between two regions of a system. We call the set of atoms found to be sitting on the surface "leading atoms", and we construct an interface from these atoms that we call the "leading layer interface". We demonstrate the leading layer interface on solid−vacuum, liquid−vacuum, and liquid−vapor systems. In addition to presenting our method and example calculations, we discuss some observations of local density fluctuations that may be useful for the analysis of heterogeneous systems. Depending on the circumstances, there are various perspectives of an interface that may be insightful, and our leading layer interface will be useful in situations where the correlation between interfacial dynamics and local molecular composition is investigated.

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Section: Methodsmentioning

confidence: 99%

Section: Search Cone Length Hmentioning

confidence: 99%

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Identifying Local Interfaces

Cupp,

Engle,

Hardin

et al. 2023

J. Phys. Chem. B

Self Cite

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“…It can solubilize both hydrophobic and hydrophilic drugs and can be used in the delivery of proteins and nucleic acids [ 28 ]. CAGE has numerous therapeutic applications as it facilitates drug delivery owing to its unique properties, making it an interesting therapeutic drug delivery system [ 29 ]. Numerous IL/DES and API/DES combinations and their applications in the pharmaceutical sciences are highlighted in Table 1 .…”

Section: Deep Eutectic Systems (Des)mentioning

confidence: 99%

Pharmaceutical applications of therapeutic deep eutectic systems (THEDES) in maximising drug delivery

Javed,

Mangla,

Sultan

et al. 2024

Heliyon

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“…A few computational models of the structure at the gas/DES interface provide beneficial information for gas capture and separation technologies. ,− Aparicio et al noted that the HBDs in choline chloride:2 urea and choline chloride:malonic acid (318 K, 0.1 MPa) are oriented parallel to the gas/DES interface. The HBD in choline chloride:2 glycerol is oriented slightly off parallel, although an exact angle was not provided .…”

Section: Computational Modeling Of Interfacial and Bulk Structure In ...mentioning

confidence: 99%

Structure of Deep Eutectic Solvents (DESs): What We Know, What We Want to Know, and Why We Need to Know It

Stephens

Smith

2022

Langmuir

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Deep eutectic solvents (DESs) are a tunable class of solvents with many advantageous properties including good thermal stability, facile synthesis, low vapor pressure, and low-to-negligible toxicity. DESs are composed of hydrogen bond donors and acceptors that, when combined, significantly decrease the freezing point of the resulting solvent. DESs have distinct interfacial and bulk structural heterogeneity compared to traditional solvents, in part due to various intramolecular and intermolecular interactions. Many of the physiochemical properties observed for DESs are influenced by structure. However, our understanding of the interfacial and bulk structure of DESs is incomplete. To fully exploit these solvents in a range of applications including catalysis, separations, and electrochemistry, a better understanding of DES structure must be obtained. In this Perspective, we provide an overview of the current knowledge of the interfacial and bulk structure of DESs and suggest future research directions to improve our understanding of this important information.

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Long-ranged heterogeneous structure in aqueous solutions of the deep eutectic solvent choline and geranate at the liquid–vapor interface

Abstract: The deep eutectic solvent choline and geranate (CAGE) has shown promise in many therapeutic applications. CAGE facilitates drug delivery through unique modes of action making it an exciting therapeutic option....

Cited by 5 publications

References 48 publications

Identifying Local Interfaces

Identifying Local Interfaces

Pharmaceutical applications of therapeutic deep eutectic systems (THEDES) in maximising drug delivery

Structure of Deep Eutectic Solvents (DESs): What We Know, What We Want to Know, and Why We Need to Know It

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