scholarly journals A simple guiding principle for the temperature dependence of the solubility of light gases in imidazolium-based ionic liquids derived from molecular simulations

2017 ◽  
Vol 19 (3) ◽  
pp. 1770-1780 ◽  
Author(s):  
Daniela Kerlé ◽  
Majid Namayandeh Jorabchi ◽  
Ralf Ludwig ◽  
Sebastian Wohlrab ◽  
Dietmar Paschek
Keyword(s):  
Ionic Liquids ◽  
Temperature Dependence ◽  
Small Molecules ◽  
Molecular Simulations ◽  
Temperature Dependent ◽  
Guiding Principle

The temperature dependent solvation of small molecules in ionic liquids is determined by entropy–enthalpy compensation.

Effects of temperature dependent chemical potential on the Seebeck coefficient of TiS2 thermoelectric material

2011 ◽  
Vol 1314 ◽  
Author(s):  
Tsunehiro Takeuchi ◽  
Akio Yamamoto ◽  
Koto Ogawa
Keyword(s):  
High Resolution ◽  
Seebeck Coefficient ◽  
Temperature Dependence ◽  
Thermoelectric Material ◽  
Chemical Potential ◽  
Photoemission Spectroscopy ◽  
Temperature Dependent ◽  
Angle Resolved Photoemission Spectroscopy ◽  
Guiding Principle ◽  
Effects Of Temperature

ABSTRACTThe relation between chemical potential and Seebeck coefficient was investigated by using high-resolution angle resolved photoemission spectroscopy. The temperature dependence of chemical potential was experimentally determined for the n-type TiS2 thermoelectric material and compared with the measured Seebeck coefficient. We found that the temperature dependence of chemical potential of TiS2 is significantly large, and its effect on Seebeck coefficient is not negligible. This fact strongly indicates that the temperature dependence of chemical potential has to be properly understood to construct the guiding principle for developing new, practical thermoelectric materials.

scholarly journals Predicting Solvation Thermodynamics in Water and Ionic Liquids using the Multi-Scale Solvation Layer Interface Condition (SLIC)

2021 ◽  
Author(s):  
Ali Mehdizadeh Rahimi ◽  
Safa Jamali ◽  
Jaydeep Bardhan ◽  
Steve Lustig
Keyword(s):  
Experimental Data ◽  
Ionic Liquids ◽  
Small Molecules ◽  
Heat Capacities ◽  
Interface Condition ◽  
Solvent Accessible Surface Area ◽  
Temperature Dependent ◽  
Layer Interface ◽  
Solvation Energies ◽  
Solvation Thermodynamics

We highlight the most recent developments of the solvation-layer interface condition (SLIC) continuum dielectric model in predicting solvation thermodynamics of neutral small molecules in water and multiple ionic liquids. We demonstrate that a simple temperature-dependent solvent-accessible-surface-area (SASA) correlation and a cavity-dispersion-combinatorial (CDC) theory, combined with the SLIC electrostatics model, provide highly accurate predictions of Gibbs solvation energies, solvation entropies, and solvation heat capacities. The SLIC/SASA model parameters are temperature dependent, whereas the SLIC/CDC parameters are constant. To address the lack of experimental data pertaining to the accuracy of the models, we conducted an extensive literature search and data compilation to obtain credible experimental solvation data. This yielded 159 and 123 data points for hydration entropies and heat capacities of neutral small molecules, respectively. Compared to experimental data, the SLIC/SASA and SLIC/CDC models, respectively, achieve an RMS error 1.39 (1.24) and 1.15 (1.76) kcal/mol for hydration free energy (hydration entropy) predictions. Solvation heat capacities are predicted with RMS errors 24.42 and 46.17 cal/mol/K. Most remarkably, the SLIC/CDC predictions of solvation entropies and heat capacities are made without apriori knowledge of experimental solvation entropies. In addition, the SLIC/SASA predictions of Gibbs solvation energies (solvation entropies) of 12 amino acid side-chain analogs in seven (three) ionic liquids are compared to the available explicit-solvent simulation data from Paluch et al.~\cite{Paluch12} and Latif~\cite{Latif14} et al.

19F Nuclear Quadrupole Coupling in some Halomethanes

1986 ◽  
Vol 41 (1-2) ◽  
pp. 171-174 ◽  
Author(s):  
M. Frank ◽  
F. Gubitz ◽  
W. Ittner ◽  
W. Kreische ◽  
A. Labahn ◽  
...  
Keyword(s):  
Angular Distribution ◽  
Simple Model ◽  
Temperature Dependence ◽  
Coupling Constants ◽  
Temperature Dependent ◽  
Distribution Method ◽  
Quadrupole Coupling ◽  
Time Differential ◽  
Nuclear Quadrupole

The 19F quadrupole coupling constants in CF4, CHF3, CClF3 and CHClF2 are reported. The measurements were carried out temperature dependent using the time differential perturbed angular distribution method (TDPAD). The temperature dependence can be satisfactorily described in the framework of the Bayer-Kushida theory. A simple model is used to explain the appearance of H-F and Cl-F coupling constants in CHF3/CHClF2 and CClF3, respectively.

Study on the temperature-dependent coupling among viscosity, conductivity and structural relaxation of ionic liquids

2015 ◽  
Vol 17 (29) ◽  
pp. 19126-19133 ◽  
Author(s):  
Tsuyoshi Yamaguchi ◽  
Takuya Yonezawa ◽  
Shinobu Koda
Keyword(s):  
Ionic Liquids ◽  
Structural Relaxation ◽  
Spin Echo ◽  
Neutron Spin ◽  
Temperature Dependent ◽  
Frequency Dependent ◽  
Neutron Spin Echo ◽  
Dependent Viscosity

The frequency-dependent viscosity and conductivity of three imidazolium-based ionic liquids were measured at several temperatures in the MHz region, and the results are compared with the intermediate scattering functions determined by neutron spin echo spectroscopy.

Electronic Properties of Bismuth Nanowires

2001 ◽  
Vol 679 ◽  
Author(s):  
Stephen B. Cronin ◽  
Yu-Ming Lin ◽  
Oded Rabin ◽  
Marcie R. Black ◽  
Gene Dresselhaus ◽  
...  
Keyword(s):  
Theoretical Model ◽  
Band Structure ◽  
Temperature Dependence ◽  
Focused Ion Beam ◽  
Ion Beam ◽  
Temperature Dependent ◽  
Si Substrates ◽  
Bismuth Nanowires ◽  
Bi Nanowire ◽  
Anodic Alumina Templates

ABSTRACTThe pressure filling of anodic alumina templates with molten bismuth has been used to synthesize single crystalline bismuth nanowires with diameters ranging from 7 to 200nm and lengths of 50μm. The nanowires are separated by dissolving the template, and electrodes are affixed to single Bi nanowires on Si substrates. A focused ion beam (FIB) technique is used first to sputter off the oxide from the nanowires with a Ga ion beam and then to deposit Pt without breaking vacuum. The resistivity of a 200nm diameter Bi nanowire is found to be only slightly greater than the bulk value, while preliminary measurements indicate that the resistivity of a 100nm diameter nanowire is significantly larger than bulk. The temperature dependence of the resistivity of a 100nm nanowire is modeled by considering the temperature dependent band parameters and the quantized band structure of the nanowires. This theoretical model is consistent with the experimental results.

scholarly journals Excess chemical potential of thiophene in [C4MIM] [BF4, Cl, Br, CH3COO] ionic liquids, determined by molecular simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (47) ◽  
pp. 29394-29406
Author(s):  
Marco V. Velarde-Salcedo ◽  
Joel Sánchez-Badillo ◽  
Marco Gallo ◽  
Jorge López-Lemus
Keyword(s):  
Ionic Liquids ◽  
Chemical Potential ◽  
Molecular Simulations ◽  
Excess Chemical Potential

Excess chemical potential of thiophene in imidazolium-based ionic liquids [C4mim][BF4], [C4mim][Cl], [C4mim][Br], and [C4mim][CH3COO] determined by molecular simulations.

On Free Vibrations at Temperature-Dependent Material Properties and Transient Temperature Fields

1972 ◽  
Vol 39 (3) ◽  
pp. 723-726 ◽  
Author(s):  
U. Olsson
Keyword(s):  
Temperature Dependence ◽  
Analytical Solutions ◽  
Material Properties ◽  
Free Vibrations ◽  
Temperature Fields ◽  
Transient Temperature ◽  
Material Damping ◽  
Temperature Dependent ◽  
Temperature Variations ◽  
Damping Parameter

The influence of the temperature-dependence of the material properties on the free vibrations of transiently heated structures is investigated. Analytical solutions are given for linear, exponential, and harmonic temperature variations when the material damping parameter, Poisson’s ratio, and Young’s modulus depend on the temperature.

Temperature dependent electronic band structure of wurtzite GaAs nanowires

Nanoscale ◽  
2018 ◽  
Vol 10 (3) ◽  
pp. 1481-1486 ◽  
Author(s):  
Neimantas Vainorius ◽  
Simon Kubitza ◽  
Sebastian Lehmann ◽  
Lars Samuelson ◽  
Kimberly A. Dick ◽  
...  
Keyword(s):  
Band Structure ◽  
Temperature Dependence ◽  
Electronic Band Structure ◽  
Temperature Dependent ◽  
Electronic Band ◽  
Gaas Nanowires

Temperature dependence of the indicated transitions in wurtzite GaAs.

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