Studying the impact of the pre-exponential factor on templated nucleation

Verma, Vivek; Mitchell, Hamish; Guo, Mingxia; Hodnett, B.K.; Heng, Jerry Y. Y.

doi:10.1039/d1fd00101a

Cited by 4 publications

(7 citation statements)

References 68 publications

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“…1, which was previously reported by Mealey et al. and used in previous work on glycine and diglycine crystallization 25, 29.

true J_{normalhet} normalor J_{normalhom} = \frac{1}{t_{normalind} V}

…”

Section: Resultssupporting

confidence: 66%

“…This paper continues previous research performed by the authors [25], which extended the concept of hydrogen bond complementarity to the crystallization of the simplest amino acid and dipeptide, glycine and diglycine, respectively. The findings were in line with other results centered around hydrogen bond complementarity, and it was found that diglycine was affected to a larger extent by the presence of the heteronucleant, namely, glass beads.…”

Section: Introductionsupporting

confidence: 86%

“…The nucleation rate was calculated using Eq. ( 1), which was previously reported by Mealey et al and used in previous work on glycine and diglycine crystallization [25,29].…”

Section: Induction Time Analysismentioning

confidence: 56%

“…The nucleation kinetics of triglycine in the absence and presence of glass beads were determined using identical methods to the previous work on glycine and diglycine [25]. Linear best fit lines, as presented in Fig.…”

Section: Comparison Of Nucleation Kineticsmentioning

confidence: 99%

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Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments

et al. 2023

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The usage of glass beads as heterogeneous additives for the crystallization of glycine homopeptides is investigated, whereby glass beads are shown experimentally to increase the rate of crystallization. Induction time analysis indicates that the presence of glass beads acts enhances the kinetic factor for nucleation. These results are compared to those previously obtained by the authors for glycine and diglycine, and it is demonstrated that the increase in nucleation rate is proportional to the peptide chain length. Molecular dynamics simulations confirm that larger molecules exhibit faster nucleation in the presence of glass beads due to an increased number of interactions as observed with the longest hydrogen bond lifetime for triglycine, followed by diglycine and glycine.

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“…1, which was previously reported by Mealey et al. and used in previous work on glycine and diglycine crystallization 25, 29.

true J_{normalhet} normalor J_{normalhom} = \frac{1}{t_{normalind} V}

…”

Section: Resultssupporting

confidence: 66%

Section: Introductionsupporting

confidence: 86%

“…The nucleation rate was calculated using Eq. ( 1), which was previously reported by Mealey et al and used in previous work on glycine and diglycine crystallization [25,29].…”

Section: Induction Time Analysismentioning

confidence: 56%

Section: Comparison Of Nucleation Kineticsmentioning

confidence: 99%

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Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments

et al. 2023

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“…This was potentially due to the enhanced number of probable non-covalent interactions between the hydrogen bond donor of glycine and its homopeptides and the hydrogen bond acceptor of the glass beads. This was further corroborated with the molecular dynamics simulations, which confirmed the enhanced residence time of triglycine on the surface of the glass beads due to an increased number of hydrogen bond interactions [13,14].…”

Section: Introductionsupporting

confidence: 71%

Experimental Elucidation of Templated Crystallization and Secondary Processing of Peptides

et al. 2023

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The crystallization of peptides offers a sustainable and inexpensive alternative to the purification process. In this study, diglycine was crystallised in porous silica, showing the porous templates’ positive yet discriminating effect. The diglycine induction time was reduced by five-fold and three-fold upon crystallising in the presence of silica with pore sizes of 6 nm and 10 nm, respectively. The diglycine induction time had a direct relationship with the silica pore size. The stable form (α-form) of diglycine was crystallised in the presence of porous silica, with the diglycine crystals obtained associated with the silica particles. Further, we studied the mechanical properties of diglycine tablets for their tabletability, compactability, and compressibility. The mechanical properties of the diglycine tablets were similar to those of pure MCC, even with the presence of diglycine crystals in the tablets. The diffusion studies of the tablets using the dialysis membrane presented an extended release of diglycine through the dialysis membrane, confirming that the peptide crystal can be used for oral formulation. Hence, the crystallization of peptides preserved their mechanical and pharmacological properties. More data on different peptides can help us produce oral formulation peptides faster than usual.

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Combination of a Phase-Field Model with Nucleation Kinetics to Simulate Lithium Dendrite Growth

Verma,

Puravankara,

Chakraborty

2024

J. Phys. Chem. C

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The nonuniform deposition of lithium at the current collector severely hinders the development of anode-free lithium metal batteries. The morphology of such electrodeposition relies on the nucleation and growth kinetics at the electrochemical interface. Although dendritic growth remains a subject of extensive research, nucleation of lithium metal on the current collector surface remains relatively unexplored. In this article, a phase-field model will be coupled with classical nucleation theory to understand the interactions between nucleation and growth dynamics. The simulation explores the effect of overpotential on the growth morphology at slow and fast nucleation kinetics by varying the preexponential kinetic factor. At low values of the pre-exponential factor, lithium nucleation is highly dependent on the overpotential. Poor current collector surface coverage and columnar dendrite morphology are common features of such depositions. On the other hand, a high pre-exponential factor results in denser deposits and complete coverage of the current collector surface. As expected, this model shows that, in general, dendritic growth occurs at a high overpotential. This model also opens an avenue where optimization of various factors such as surface energy, additives, and operating parameters may be explored theoretically.

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Studying the impact of the pre-exponential factor on templated nucleation

Abstract: Traditionally, the enhancement of nucleation rates in the presence of heterogeneous surfaces in crystallisation processes has been attributed to modification of the interfacial energy of the system according to the...

Cited by 4 publications

References 68 publications

Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments

Templated Crystallization of Glycine Homopeptides: Experimental and Computational Developments

Experimental Elucidation of Templated Crystallization and Secondary Processing of Peptides

Combination of a Phase-Field Model with Nucleation Kinetics to Simulate Lithium Dendrite Growth

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