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Solvents01:12

Solvents

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A solvent is a substance, most often a liquid, that can dissolve other substances. Here, the substance being dissolved is called a solute. When a solvent and a solute combine, they form a solution - a homogenous mixture of both the solvent and the solute. Water is a universal biological solvent. Its polar structure allows it to dissolve many other polar compounds. The ability of water to dissolve is governed by a balance between water molecules binding to each other and binding to the solute.
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Titration in Nonaqueous Solvents01:16

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Most acid-base titrations are performed in an aqueous medium. In aqueous titrations, water competes with weaker acids or bases for proton donation or acceptance, leading to ambiguous endpoints in the titration curve. Water also affects the partial ionization of weak acids or bases. For example, water accepts a proton from acetic acid to form hydronium and acetate ions. The hydronium ion formed is a stronger acid than acetic acid, and the acetate ion is a stronger base than water. As a result,...
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pre-mRNA Processing02:01

pre-mRNA Processing

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In eukaryotic cells, transcripts made by RNA polymerase are modified and processed before exiting the nucleus. Unprocessed RNA is called precursor mRNA or pre-mRNA to distinguish it from mature mRNA.
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Pre-mRNA Processing: Modification of pre-mRNA Ends01:35

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In eukaryotic cells, transcripts made by RNA polymerase are modified and processed before exiting the nucleus. Unprocessed RNA is called precursor mRNA or pre-mRNA to distinguish it from mature mRNA.
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Aggregates Classification01:29

Aggregates Classification

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Aggregate classification is generally based on its size, petrographic characteristics, weight, and source. Size classification ranges from coarse to fine aggregates, defined by the size of the particles. Coarse aggregates are particles that do not pass through ASTM sieve No. 4, and aggregates that pass through the sieve are fine aggregates.
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Bonding and Strength of Aggregate01:12

Bonding and Strength of Aggregate

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The bond between aggregate particles and the cement matrix is significantly influenced by the shape and surface texture of the aggregates. High-strength concretes benefit from a rougher texture, which leads to stronger bonding due to greater adhesion. Angular aggregates with larger surface areas also enhance this bond. The bonding quality, however, is complex to assess as no universally accepted test exists. Good bonding is indicated when a crushed concrete specimen shows some aggregate...
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Pre-nucleation aggregation based on solvent microheterogeneity.

Christopher D Jones1, Martin Walker, Yitian Xiao

  • 1School of Pharmacy, Queen's University Belfast, 97 Lisburn Road, Belfast BT9 7BL, UK. k.edkins@qub.ac.uk.

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|April 6, 2019
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Summary
This summary is machine-generated.

Caffeine and theophylline hydrate crystallization occurs at low water fractions, preceding solute self-association. Molecular dynamics reveal solvent separation and solute localization at the phase interface during hydrate formation.

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Area of Science:

  • Physical Chemistry
  • Crystallization Science
  • Molecular Dynamics Simulations

Background:

  • Understanding hydrate formation is crucial for various chemical and pharmaceutical processes.
  • Solute self-association and solvent effects can influence crystallization pathways.
  • Investigating pre-nucleation aggregates provides insight into early-stage crystal growth.

Purpose of the Study:

  • To investigate the formation of pre-nucleation aggregates of caffeine and theophylline in aqueous acetonitrile.
  • To determine the conditions under which hydrate crystallization occurs relative to solute self-association.
  • To elucidate the molecular mechanisms governing hydrate formation using computational methods.

Main Methods:

  • Experimental investigation of hydrate crystallization in mixed solvent systems.
  • Utilizing molecular dynamics simulations to analyze molecular behavior and interactions.
  • Varying water fraction to observe effects on solute aggregation and crystallization.

Main Results:

  • Hydrate crystallization was observed at significantly lower water fractions than substantial solute self-association.
  • Molecular dynamics simulations demonstrated molecular-scale solvent separation.
  • Solute molecules were found to preferentially localize at the phase interface.

Conclusions:

  • Hydrate formation of caffeine and theophylline is initiated by processes occurring at lower water concentrations than previously thought.
  • Solvent separation and interfacial localization are key factors in the early stages of hydrate nucleation.
  • These findings offer a refined understanding of crystallization mechanisms in mixed solvent systems.