Simulated solvation of organic ions: Protonated methylamines in water nanodroplets. Convergence toward bulk properties and the absolute proton solvation enthalpy

Journal of Physical Chemistry B

Volumn 118, Issue 23, 2014, Pages 6222-6233

  Houriez, Céline ^a   Meot Ner, Michael ^b,c   Masella, Michel ^d  

^a PSL RESEARCH UNIVERSITY   (France)

^b VIRGINIA COMMONWEALTH UNIVERSITY   (United States)

^c UNIVERSITY OF CANTERBURY   (New Zealand)

^d Institute Frederic Joliot   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DROPS; ENTHALPY; EXPERIMENTS; IONS; MOLECULAR DYNAMICS; MOLECULES; PROTONATION; PROTONS; QUANTUM COMPUTERS;

ALKYLAMMONIUM IONS; BIOPHYSICAL CHEMISTRIES; CONDENSATION ENERGIES; PROTONATED METHYLAMINES; SOLVATION ENTHALPY; SOLVATION PROPERTIES; THEORETICAL APPROACH; THERMODYNAMICAL PROPERTIES;

SOLVATION;

AMMONIA; ION; METHYLAMINE; POTASSIUM; PROTON; SOLUTION AND SOLUBILITY; SOLVENT; WATER;

ANIMAL; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PHASE TRANSITION; QUANTUM THEORY; SOLUTION AND SOLUBILITY; SURFACE PROPERTY; TEMPERATURE;

AMMONIA; ANIMALS; COMPUTER SIMULATION; IONS; METHYLAMINES; MODELS, CHEMICAL; PHASE TRANSITION; POTASSIUM; PROTONS; QUANTUM THEORY; SOLUTIONS; SOLVENTS; SURFACE PROPERTIES; TEMPERATURE; WATER;

EID: 84902456049     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501630q     Document Type: Article

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