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Record W2072858659 · doi:10.1021/jp0115244

Structural Thermodynamics of Hydration

2001· article· en· W2072858659 on OpenAlex
Tigran V. Chalikian

Why this work is in the frame

A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.

affAt least one author lists a Canadian institution in the pinned OpenAlex snapshot.

Bibliographic record

VenueThe Journal of Physical Chemistry B · 2001
Typearticle
Languageen
FieldPhysics and Astronomy
TopicSpectroscopy and Quantum Chemical Studies
Canadian institutionsUniversity of Toronto
Fundersnot available
KeywordsEnthalpyChemistryThermodynamicsPolarHeat capacitySolventProperties of waterOrganic chemistry

Abstract

fetched live from OpenAlex

A simple two-state structural model of solute hydration has been developed. In this model, both water in the bulk state and water of solute hydration are assumed to consist of two structural species: a high density/high enthalpy species, structurally similar to ice III, and a low density/low enthalpy species, structurally similar to ice I. It is assumed that structural and thermodynamic distinctions between bulk and hydration water originate solely from the differential fractional composition, whereas the two structural species and thermodynamic parameters associated with each species are identical for bulk and hydration water. This model has been used in conjunction with volumetric data reported in the literature to analyze the hydration properties of charged, polar, and nonpolar groups at 25 °C. The equilibrium between the two structural species of water of hydration of charged and polar groups is shifted toward the high density/high enthalpy species. In contrast, the equilibrium between the two species of water solvating nonpolar groups is shifted toward the low density/low enthalpy species. Solvent reorganization was found to be thermodynamically unfavorable for any atomic group independent of its chemical nature. However, the enthalpy, entropy, and heat capacity of solvent reorganization are strongly dependent on the chemical nature of solvent exposed groups. In the aggregate, our results provide foundation for more reliable interpretations of thermodynamic data in terms of hydration. In addition, these results underscore the importance and potential usefulness of combining volumetric and calorimetric data for a more complete thermodynamic description of microscopic events, in particular, solute hydration.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.000
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.036
Threshold uncertainty score0.180

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0000.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0000.000
Bibliometrics0.0000.000
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0000.000
Research integrity0.0000.000
Insufficient payload (model declined to judge)0.0000.000

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.008
GPT teacher head0.252
Teacher spread0.244 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it