Interaction energy in pairs of phthalazinium dibenzoylmethylid (PDBM)–protic solvent molecules estimated in the limits of the cell ternary solution model, by spectral means

2012 ◽  
Vol 96 ◽  
pp. 271-277 ◽  
Author(s):  
Melniciuc-Puica Nicoleta ◽  
Avadanei Mihaela ◽  
Caprosu Maria ◽  
Dorohoi Dana Ortansa
Keyword(s):  
Interaction Energy ◽  
Solution Model ◽  
Ternary Solution ◽  
Protic Solvent ◽  
Solvent Molecules

scholarly journals Study Of Energy And Structure On Intermolecular Interactions In Organic Solvents Using Computational Chemistry Method

2021 ◽  
Vol 4 (2) ◽  
pp. 79
Author(s):  
Nur Aisah Malau ◽  
Asep Wahyu Nugraha
Keyword(s):  
Organic Solvent ◽  
Computational Chemistry ◽  
Interaction Energy ◽  
Dft Method ◽  
Basis Set ◽  
Hybrid Function ◽  
Calculation Results ◽  
The Difference ◽  
Solvent Molecules ◽  
The Relationship

This study aims to determine the amount of energy, the difference in energy, the relationship between the amount of energy and the distance between compounds, and the interactions that occur in organic solvent molecules using computational chemistry methods. In determining the amount of energy and interactions that occur, computational chemistry calculations are used using NWChem software version 6.6 with the DFT method with the B3LYP hybrid function/basis set 6-31G, the calculation results are visualized using Jmol software. The results of calculations with large computations of energy for benzene are -230.62447487 KJ/mol, ethanol -154.01322923 KJ/mol, methanol -114.98816558 KJ/mol, hexane are -235.27001385 KJ/mol. Mixture of benzene and ethanol in a ratio of 1 : 1 -384.63823964 KJ/mol, 1 : 2 538.66009762 KJ/mol , and 2 : 1 - 615.26607558 KJ/mol. A mixture of benzene and methanol in a ratio of 1 : 1 -345.61255299 KJ/mol, 1 : 2 - 460.60826254 KJ/mol, and 2 : 1 -576.24044425 KJ/mol, a mixture of hexane and ethanol in a ratio of 1 : 1 - 389.28477268 KJ/mol, 1 : 2 -543.29869234 KJ/mol and 2 : 1 -624.55723290 KJ/mol. A mixture of hexane and methanol at a ratio of 1 : 1 -350.25984691 KJ/mol, 1 : 2 -465.26041654 KJ/mol and 2 : 1 -585.53373886 KJ/mole. The difference in energy is the most in a mixture of benzene and ethanol in a ratio of 1 : 2 -0.00916429 K /mol, in a mixture of benzene and methanol in a ratio of 1 : 2 - 0.00745651 KJ/mol, a mixture of hexane and ethanol in a ratio of 2 : 1 -0.00397597 KJ/mol, and a mixture of hexane and methanol in a ratio of 1 : 2 - 0.01407153 KJ/mol. and there is no relationship between the magnitude of the interaction energy of the mixture with the distance between the molecules.

Solubility of iodine in water?Alcohol mixtures comparison with a ternary-solution model

1969 ◽  
Vol 9 (6) ◽  
pp. 855-860 ◽  
Author(s):  
V. A. Mikhailov ◽  
�. F. Grigor'eva ◽  
I. I. Semina
Keyword(s):  
Solution Model ◽  
Ternary Solution ◽  
Alcohol Mixtures ◽  
Water Alcohol

Hydrogen Bond Formations of 1-Aminoanthracene in the Ground and Excited Electronic States with Protic Solvent Molecules

2000 ◽  
Vol 73 (8) ◽  
pp. 1783-1789 ◽  
Author(s):  
Satoshi Watanabe ◽  
Ken-ichi Kumagai ◽  
Miki Hasegawa ◽  
Michio Kobayashi ◽  
Jun Okubo ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electronic States ◽  
Protic Solvent ◽  
Excited Electronic States ◽  
Solvent Molecules

The Interaction Energy between Solvent Molecules and Graphene as an Effective Descriptor for Graphene Dispersion in Solvents

2021 ◽  
Vol 125 (9) ◽  
pp. 5167-5171
Author(s):  
Liting Cui ◽  
Haining Wang ◽  
Sian Chen ◽  
Yiwen Zhang ◽  
Zhaoqian Lv ◽  
...  
Keyword(s):  
Interaction Energy ◽  
Graphene Dispersion ◽  
Solvent Molecules

Backscattering Analysis of Cylinder Shaped Scatterer in Vegetation Medium: Comparison Between Theories

2020 ◽  
Vol 2 (1) ◽  
pp. 15-18
Author(s):  
Syabeela Syahali ◽  
Ewe Hong Tat ◽  
Gobi Vetharatnam ◽  
Li-Jun Jiang ◽  
Hamsalekha A Kumaresan
Keyword(s):  
Numerical Solution ◽  
Cross Section ◽  
Traditional Method ◽  
Microwave Remote Sensing ◽  
Solution Model ◽  
Complex Nature ◽  
Good Match ◽  
Equivalent Source ◽  
Backscattering Cross Section ◽  
Method Model

This paper analyses the backscattering cross section of a cylinder both using traditional method model and a new numerical solution model, namely Relaxed Hierarchical Equivalent Source Algorithm (RHESA). The purpose of this study is to investigate the prospect of incorporating numerical solution model into volume scattering calculation, to be applied into microwave remote sensing in vegetation area. Results show a good match, suggesting that RHESA may be suitable to be used to model the more complex nature of vegetation medium.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

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.

Food waste and dynamic complex systems: The case of Peru and a solution model proposal Part 1: Peruvian Anchoveta (Engraulis ringens)

2020 ◽  
Author(s):  
Carlos A Almenara
Keyword(s):  
United Nations ◽  
Complex Systems ◽  
Revenue Management ◽  
Food Waste ◽  
Intelligent Systems ◽  
Solution Model ◽  
Food And Agriculture ◽  
Food And Agriculture Organization ◽  
Engraulis Ringens ◽  
The United Nations

[THE MANUSCRIPT IS A DRAFT] According to the Food and Agriculture Organization of the United Nations (FAO, 2020), food waste and losses comprises nearly 1.3 billion tonnes every year, which equates to around US$ 990 billion worldwide. Ironically, over 820 million people do not have enough food to eat (FAO, 2020). This gap production-consumption puts in evidence the need to reformulate certain practices such as the controversial monocropping (i.e., growing a single crop on the same land on a yearly basis), as well as to improve others such as revenue management through intelligent systems. In this first part of a series of articles, the focus is on the Peruvian anchoveta fish (Engraulis ringens).

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