scholarly journals Physicochemical Studies of Molecular Compounds. V. Heats of Solution of 1,3,5 -Trinitrobenzene, Naphthalene and Anthracene in Benzene. Heats of Solution and Heats of Formation of Molecular Compounds of 1,3 5-Trinitrobenzene with Benzene, Naphthalene and Anthracene

1955 ◽  
Vol 28 (6) ◽  
pp. 417-421 ◽  
Author(s):  
Keisuke Suzuki ◽  
Syûzô Seki
Keyword(s):  
Heats Of Formation ◽  
Heats Of Solution ◽  
Physicochemical Studies ◽  
Molecular Compounds

Heats of formation of zirconium hydrides

1964 ◽  
Vol 17 (10) ◽  
pp. 1063 ◽  
Author(s):  
AG Turnbull
Keyword(s):  
Heat Capacity ◽  
Thermodynamic Properties ◽  
Heats Of Formation ◽  
Kcal Mole ◽  
Dissociation Pressure ◽  
Heats Of Solution ◽  
Zirconium Hydrides ◽  
Zirconium Metal

Heats of solution in 3.83N HF have been measured for zirconium metal and for five zirconium hydrides to evaluate the following heats of formation AHf0298: ZrH2 -39.7, ZrH1.85 -38.2, ZrH1.70. -34.7, ZrH1.43 -30.05, ZrH1.23 -25.3 kcal/mole hydride. A review of heat capacity and entropy data for zirconium hydrides has enabled a good correlation to be made between calorimetric and dissociation pressure studies, so that the effect of composition on all thermodynamic properties is established.

Heats of Solution and Swelling of Some Synthetic High-Molecular Compounds

1951 ◽  
Vol 24 (4) ◽  
pp. 773-776 ◽  
Author(s):  
A. Tager ◽  
V. Sanatina
Keyword(s):  
Mechanical Behavior ◽  
Polymer Chain ◽  
High Polymer ◽  
Heat Of Solution ◽  
Barrier Potential ◽  
Heats Of Solution ◽  
Molecular Compounds

Abstract 1. The heat of solution of a high polymer depends on the nature of the solvent as well as on the nature of the polymer. 2. The value and sign of the heat of solution of a polymer are related to the structure of the polymer and its mechanical behavior. For polymers which have relatively flexible chains, the heats of solution are negative ; for polymers which have relatively rigid chains, the heats of solution are positive. 3. The value and sign of the heat of solution indicate to a certain degree the change of the barrier potential of the polymer chain in any given solvent.

A Transferable, Polarisable Force Field for Ionic Liquids

2019 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agilio Padua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Force Fields ◽  
Dipole Moments ◽  
Van Der Waals Interactions ◽  
First Principles Calculations ◽  
Ion Diffusion ◽  
Fixed Integer ◽  
Molecular Compounds ◽  
Induced Dipoles

A general, transferable polarisable force field for molecular simulation of ionic liquids and their mixtures with molecular compounds is developed. This polarisable model is derived from the widely used CL\&P fixed-charge force field that describes most families of ionic liquids, in a form compatible with OPLS-AA, one of the major force fields for organic compounds. Models for ionic liquids with fixed, integer ionic charges lead to pathologically slow dynamics, a problem that is corrected when polarisation effects are included explicitly. In the model proposed here, Drude induced dipoles are used with parameters determined from atomic polarisabilities. The CL\&P force field is modified upon inclusion of the Drude dipoles, to avoid double-counting of polarisation effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions, using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of positive, negative and neutral fragments representative of a wide variety of ionic liquids. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without need to re-parametrise. Because SAPT calculations are expensive an alternative predictive scheme was devised, requiring only molecular properties with a clear physical meaning, namely dipole moments and atomic polarisabilities. The new polarisable force field, CL\&Pol, describes a broad set set of ionic liquids and their mixtures with molecular compounds, and is validated by comparisons with experimental data on density, ion diffusion coefficients and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charged force fields into polarisable versions.<br>

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