Improving the Rigor and Consistency of the Thermodynamic Theory for Clathrate Hydrates through Incorporation of Movement of Water Molecules of Hydrate Lattice

2015 ◽  
Vol 119 (22) ◽  
pp. 12365-12377 ◽  
Author(s):  
Srikanth Ravipati ◽  
Sudeep N. Punnathanam
Keyword(s):  
Thermodynamic Theory ◽  
Clathrate Hydrates ◽  
Water Molecules

Clathrate hydrates FTIR spectroscopy to understand cometary ices

2021 ◽  
Author(s):  
Natalia Esteves Lopez ◽  
Aurélie Guilbert-Lepoutre ◽  
Stéphane Coussan ◽  
Joëlle Mascetti ◽  
Arnaud Desmedt ◽  
...  
Keyword(s):  
Solar System ◽  
Gas Hydrates ◽  
Clathrate Hydrates ◽  
Water Molecules ◽  
The European Union ◽  
Volatile Species ◽  
Horizon 2020 ◽  
Research And Innovation ◽  
Cometary Material ◽  
Comet Nuclei

<p>Comet nuclei in the transneptunian region are submitted to  heating at temperatures from 30 to 50 K over the age of the solar system [1]. The timescale for sublimated volatiles to escape the objects at these temperatures is long though [1]. Once these nuclei enter the inner solar system and become active, subsurface sublimation puts a gas phase in contact of the porous and tortuous ice structure of cometary material. In this context, the formation of clathrate hydrates may be considered as a plausible trapping mechanism of these gases, occurring in subsurface layers, and allowing some of the most volatile species to subsequently survive in cometary material at temperatures higher than the sublimation temperature of the corresponding pure solid [2]. </p> <p>Hydrates are ice-like crystalline compounds, resulting from the tridimensional stacking of cages of H-bonded water molecules. Clathrates are gas hydrates, meaning that the guests are gas molecules encased in a host framework of water molecules. Gas hydrates only form and remain stable in specific temperature and pressure regimes that depend on the nature of the guest molecules [3]. Theoretical phase diagram of clathrate hydrates show that it would be possible to form clathrates at very low pressure (10<sup>-10</sup> bar) and temperature (< 80 K), but there is a critical lack of experimental data using these preparation methods [4]. Could clathrate hydrates be formed under conditions relevant to the interior of comet nuclei?  The formation and characterization of these ice-like structures under such conditions could provide valuable experimental evidence for understanding the preservation of some volatile species during the thermally-induced evolution of comets. </p> <p>In an effort to assess whether hydrates may play a role in maintaining volatile species in cometary material, FTIR spectroscopic identification of several species have been performed. We present results related to carbon dioxide and methane hydrates, in conditions relevant to cometary nuclei, i.e. at low temperature (10 K) and pressure (base pressure 10<sup>-7</sup> mbar) regimes. To understand the nature of the gas hydrates formed under these conditions, vibrational spectra of distinct gas/ice interactions (clathrate hydrate, gas in/on water ice) were compared. The behaviour of the water crystalline skeleton interactions with the trapped molecules at different temperatures, as well as the influence of the gas mixture and the deposition method, will be presented.</p> <p> </p> <p><strong>Acknowledgements</strong></p> <p>This study is part of a project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 802699).<span class="Apple-converted-space"> </span></p> <p> </p> <p>[1] Prialnik et al. (2004) in Comets II, Festou, Keller and Weaver (Eds.), 359-387</p> <p>[2] Mandt et al. (2017) in Comets as Tracers of Solar System Formation and Evolution, Mandt, Mousis, Bockel{\'e}e-Morvan and Russel (Eds.)</p> <p>[3] Sloan (2003) Nature, 426, 353-359</p> <p>[4] Choukroun et al. (2003) in The Science of Solar System Ices, Gudipati and Castillo-Roguez (Eds.), 409-454 </p>

The anomalous halogen bonding interactions between chlorine and bromine with water in clathrate hydrates

2017 ◽  
Vol 203 ◽  
pp. 61-77 ◽  
Author(s):  
Hana Dureckova ◽  
Tom K. Woo ◽  
Konstantin A. Udachin ◽  
John A. Ripmeester ◽  
Saman Alavi
Keyword(s):  
Ab Initio ◽  
Halogen Bonding ◽  
Chem Phys ◽  
Clathrate Hydrate ◽  
Clathrate Hydrates ◽  
Water Molecules ◽  
Guest Molecules ◽  
X Ray ◽  
Covalent Interaction ◽  
Water Oxygen

Clathrate hydrate phases of Cl2 and Br2 guest molecules have been known for about 200 years. The crystal structure of these phases was recently re-determined with high accuracy by single crystal X-ray diffraction. In these structures, the water oxygen–halogen atom distances are determined to be shorter than the sum of the van der Waals radii, which indicates the action of some type of non-covalent interaction between the dihalogens and water molecules. Given that in the hydrate phases both lone pairs of each water oxygen atom are engaged in hydrogen bonding with other water molecules of the lattice, the nature of the oxygen–halogen interactions may not be the standard halogen bonds characterized recently in the solid state materials and enzyme–substrate compounds. The nature of the halogen–water interactions for the Cl2 and Br2 molecules in two isolated clathrate hydrate cages has recently been studied with ab initio calculations and Natural Bond Order analysis (Ochoa-Resendiz et al. J. Chem. Phys. 2016, 145, 161104). Here we present the results of ab initio calculations and natural localized molecular orbital analysis for Cl2 and Br2 guests in all cage types observed in the cubic structure I and tetragonal structure I clathrate hydrates to characterize the orbital interactions between the dihalogen guests and water. Calculations with isolated cages and cages with one shell of coordinating molecules are considered. The computational analysis is used to understand the nature of the halogen bonding in these materials and to interpret the guest positions in the hydrate cages obtained from the X-ray crystal structures.

Residual water in ionic liquids: clustered or dissociated?

2015 ◽  
Vol 17 (22) ◽  
pp. 14710-14718 ◽  
Author(s):  
Joshua E. S. J. Reid ◽  
Adam J. Walker ◽  
Seishi Shimizu
Keyword(s):  
Ionic Liquids ◽  
Thermodynamic Theory ◽  
Statistical Thermodynamic ◽  
Water Molecules ◽  
Residual Water

A rigorous statistical thermodynamic theory clarifies how residual water molecules interact in three dialkylimidazolium ionic liquids.

Utilization of electrical charges in the pores of tofu waste for hydrogen production in water

2020 ◽  
pp. 124-135
Author(s):  
I. N. G. Wardana ◽  
N. Willy Satrio
Keyword(s):  
Magnetic Field ◽  
Hydrogen Production ◽  
Sodium Bicarbonate ◽  
Positive Charge ◽  
Electrical Energy ◽  
Hydrogen Sensor ◽  
Water Molecules ◽  
Partial Charge ◽  
Delocalized Electron ◽  
Water Hydrogen

Tofu is main food in Indonesia and its waste generally pollutes the waters. This study aims to change the waste into energy by utilizing the electric charge in the pores of tofu waste to produce hydrogen in water. The tofu pore is negatively charged and the surface surrounding the pore has a positive charge. The positive and negative electric charges stretch water molecules that have a partial charge. With the addition of a 12V electrical energy during electrolysis, water breaks down into hydrogen. The test was conducted on pre-treated tofu waste suspension using oxalic acid. The hydrogen concentration was measured by a MQ-8 hydrogen sensor. The result shows that the addition of turmeric together with sodium bicarbonate to tofu waste in water, hydrogen production increased more than four times. This is due to the fact that magnetic field generated by delocalized electron in aromatic ring in turmeric energizes all electrons in the pores of tofu waste, in the sodium bicarbonate, and in water that boosts hydrogen production. At the same time the stronger partial charge in natrium bicarbonate shields the hydrogen proton from strong attraction of tofu pores. These two combined effect are very powerful for larger hydrogen production in water by tofu waste.

PEMANFAATAN GLISERIN DARI RESIDU GLISERIN SEBAGAI PLASTICIZER UNTUK PEMBUATAN BIOPLASTIK DENGAN BAHAN BAKU PATI BONGGOL PISANG KEPOK

2017 ◽  
Vol 5 (4) ◽  
pp. 26-32 ◽  
Author(s):  
Azaria Robiana ◽  
M. Yashin Nahar ◽  
Hamidah Harahap
Keyword(s):  
Tensile Strength ◽  
Hydrogen Bonding ◽  
Fatty Acid ◽  
Maximum Yield ◽  
Sem Analysis ◽  
Water Molecules ◽  
Banana Weevil ◽  
Gelatinization Temperature ◽  
Recharge Area ◽  
Maximum Quantity

Glycerin residue is waste oleochemical industry that still contain glycerin. To produce quality and maximum quantity of glycerin, then research the effect of pH acidification using phosphoric acid. Glycerin analysis includes the analysis of pH, Fatty Acid and Ester (FAE), and analysis of the levels of glycerin. The maximum yield obtained at pH acidification 2 is grading 91,60% glycerin and Fatty Acid and Ester (FAE) 3,63 meq/100 g. Glycerin obtained is used as a plasticizer in the manufacture of bioplastics. Manufacture of bioplastics using the method of pouring a solution with varying concentrations of starch banana weevil (5% w/v and 7% w/v), variations of the addition of glycerin (1 ml, 3 ml, 5 ml and 7 ml), and a variety of gelatinization temperature (60°C, 70°C, and 80°C). Analysis of bioplastics include FTIR testing, tensile strength that is supported by SEM analysis. The results obtained in the analysis of FTIR does not form a new cluster on bioplastics starch banana weevil, but only a shift in the recharge area only, it is due to the addition of O-H groups originating from water molecules that enter the polysaccharide through a mechanism gelatinitation that generates interaction hydrogen bonding strengthened. The maximum tensile strength of bioplastics produced at a concentration of starch 7% w/v, 1 ml glycerine and gelatinization temperature of 80°C is 3,430 MPa. While the tensile strength bioplastic decreased with increasing glycerin which can be shown from the results of SEM where there is a crack, indentations and lumps of starch insoluble.

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