Use of a Gas Chromatographic Technique for the Study of the Variation of the Interaction Energy Parameter with Temperature

1978 ◽  
Vol 11 (5) ◽  
pp. 918-922 ◽  
Author(s):  
P. J. T. Tait ◽  
A. M. Abushihada
Keyword(s):  
Interaction Energy ◽  
Energy Parameter ◽  
Chromatographic Technique

Gas-liquid critical temperatures of mixtures containing electron donors

1977 ◽  
Vol 30 (2) ◽  
pp. 401 ◽  
Author(s):  
GJ Campbell ◽  
RL Hurle ◽  
SP Lie ◽  
CL Young
Keyword(s):  
Interaction Energy ◽  
Diethyl Ether ◽  
Thermodynamic Data ◽  
Fluid Model ◽  
Specific Interaction ◽  
Energy Parameter ◽  
Electron Donors ◽  
The Other ◽  
Specific Interactions ◽  
Critical Temperatures

The gas-liquid critical temperatures, Tcm, of some mixtures of the electron donors, triethylamine, diethyl ether and diisopropyl ether with n-alkanes, benzene and hexafluorobenzene are reported. By using the van der Waals one-fluid model, an interaction energy parameter, ξ, has been calculated for each mixture from the values of T°m. The values of ξ for the n-alkane+electron donors are fairly close to unity, indicating that, as would be expected, there are no strong specific interactions between the unlike molecules. The values of ( for the electron donors with benzene give no definite indication of specific interactions. On the other hand, values of ξ for the electron donors with hexafluorobenzene indicate a specific interaction between the unlike molecules. These conclusions are discussed in relation to those reached from a consideration of other thermodynamic data.

The gas-liquid critical properties of alkane mixtures: Cycloalkanes + n-Alkanes and Cycloalkanes + Branched Alkanes

1977 ◽  
Vol 30 (10) ◽  
pp. 2103 ◽  
Author(s):  
KN Marsh ◽  
CL Young
Keyword(s):  
Interaction Energy ◽  
Fluid Model ◽  
Van Der Waals ◽  
Energy Parameter ◽  
Critical Properties ◽  
Critical Temperatures ◽  
Branched Alkanes

The gas-liquid critical temperatures, Tcm of cycloalkane + n-alkane and cycloalkane + branched alkane mixtures are reported. The interaction energy parameter, ξ(expressing the deviation from the Berthelot combining rule), has been calculated for each mixture from the values of Tcm using the van der Waals one-fluid model. The values of ξ are within 0.5% of unity.

Upper critical solution temperatures of hydrocarbon + fluorocarbon mixtures : mixtures with specific interactions

1980 ◽  
Vol 33 (3) ◽  
pp. 465 ◽  
Author(s):  
LS Toczylkin ◽  
CL Young
Keyword(s):  
Equation Of State ◽  
Interaction Energy ◽  
Hard Sphere ◽  
Fluid Model ◽  
Energy Parameter ◽  
Specific Interactions ◽  
The One ◽  
Critical Solution Temperatures

The upper critical solution temperatures of a series of compounds with perfluorotributylamine and with perfluorocyclohexene are reported. From these results the interaction energy parameter, ξ, has been calculated by using a hard sphere+attractive term equation of state, together with the one-fluid model. The values of ξ for these mixtures and a few calculated from literature upper critical solution temperatures have been discussed in terms of possible specific interactions between pairs of unlike molecules.

A New Method of Intergrain Exchange Interaction Energy Determination in Nanostructured Alloys with Spontaneous Spin-Reorientation Transition

2015 ◽  
Vol 233-234 ◽  
pp. 615-618 ◽  
Author(s):  
Aleksey S. Volegov ◽  
Anton S. Bolyachkin ◽  
Nikolay V. Kudrevatykh
Keyword(s):  
Exchange Interaction ◽  
Interaction Energy ◽  
Energy Parameter ◽  
Spin Reorientation ◽  
New Method ◽  
Hard Alloys ◽  
Spin Reorientation Transition ◽  
Temperature Dependences ◽  
Magnetically Hard ◽  
Energy Determination

A new method of intergrain exchange interaction energy determination in nanostructured magnetically hard alloys with spontaneous spin-reorientation transition has been developed and verified. It is based on the knowing of the material magnetic anisotropy constants values at its “easy cone” state and the external negative magnetic field strength H, which reversibly “tears” the exchange coupling between nanograins. It should be more than exchange field and smaller than coercivity value. Using this method the exchange interaction energy parameter for MQP-B+ alloy was estimated. Its value is in agreement with estimated one by FMR technique for film system Fe-Nd2Fe14B and close to that obtained from the remanent magnetization temperature dependences measurements in negative magnetic fields.

QM/MM Simulations of Organic Phosphorus Adsorption at the Diaspore-Water Interface

2019 ◽  
Author(s):  
Prasanth Babu Ganta ◽  
Oliver Kühn ◽  
Ashour Ahmed
Keyword(s):  
Interaction Energy ◽  
Dynamics Simulation ◽  
Water Molecules ◽  
Hydroxyl Groups ◽  
Water Interface ◽  
Mineral Surfaces ◽  
Soil Mineral ◽  
Phosphorus Adsorption ◽  
Covalent Bonds ◽  
Binding Mechanisms

The phosphorus (P) immobilization and thus its availability for plants are mainly affected by the strong interaction of phosphates with soil components especially soil mineral surfaces. Related reactions have been studied extensively via sorption experiments especially by carrying out adsorption of ortho-phosphate onto Fe-oxide surfaces. But a molecular-level understanding for the P-binding mechanisms at the mineral-water interface is still lacking, especially for forest eco-systems. Therefore, the current contribution provides an investigation of the molecular binding mechanisms for two abundant phosphates in forest soils, inositol hexaphosphate (IHP) and glycerolphosphate (GP), at the diaspore mineral surface. Here a hybrid electrostatic embedding quantum mechanics/molecular mechanics (QM/MM) based molecular dynamics simulation has been applied to explore the diaspore-IHP/GP-water interactions. The results provide evidence for the formation of different P-diaspore binding motifs involving monodentate (M) and bidentate (B) for GP and two (2M) as well as three (3M) monodentate for IHP. The interaction energy results indicated the abundance of the GP B motif compared to the M one. The IHP 3M motif has a higher total interaction energy compared to its 2M motif, but exhibits a lower interaction energy per bond. Compared to GP, IHP exhibited stronger interaction with the surface as well as with water. Water was found to play an important role in controlling these diaspore-IHP/GP-water interactions. The interfacial water molecules form moderately strong H-bonds (HBs) with GP and IHP as well as with the diaspore surface. For all the diaspore-IHP/GP-water complexes, the interaction of water with diaspore exceeds that with the studied phosphates. Furthermore, some water molecules form covalent bonds with diaspore Al atoms while others dissociate at the surface to protons and hydroxyl groups leading to proton transfer processes. Finally, the current results confirm previous experimental conclusions indicating the importance of the number of phosphate groups, HBs, and proton transfers in controlling the P-binding at soil mineral surfaces.

Interaction energy between two identical atoms chemisorbed on a normal metal

1978 ◽  
Vol 72 (1) ◽  
pp. 125-139 ◽  
Author(s):  
J.C. Le Bosse ◽  
J. Lopez ◽  
J. Rousseau-Violet
Keyword(s):  
Interaction Energy ◽  
Normal Metal
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