Search results for "clathrate"
showing 10 items of 233 documents
A Grand Canonical Monte Carlo Study of the N2, CO, and Mixed N2–CO Clathrate Hydrates
2018
In this paper we report the use of Grand Canonical Monte Carlo (GCMC) simulations to characterize the competitive trapping of CO and N2 molecules into clathrates, for various gas compositions in the temperature range from 50 to 150 K. The simulations evidence a preferential trapping of CO with respect to N2. This leads to the formation of clathrates that are preferentially filled with CO at equilibrium, irrespective of the composition of the gas phase, the fugacity, and the temperature. Moreover, the results of the simulations show that the small cages of the clathrate structure are always filled first, independent of either the guest structure or the temperature. This issue has been associ…
N‑Oxide Polyethers as Kinetic Hydrate Inhibitors: Side Chain Ring Size Makes the Difference
2021
The formation of gas hydrates in flow lines is one of the most severe problems for flow assurance in the gas and oil industry. Developing effective kinetic hydrate inhibitors (KHIs) to avoid the problem of gas hydrate formation has attracted widespread attention. In this study, a series of poly(glycidyl amine N-oxide)s (PGAOs) with 5–7-membered rings as side chains, poly(pyrrolidine glycidyl amine N-oxide)s (PPyrGAOs), poly(piperidine glycidyl amine N-oxide)s (PPiGAOs), and poly(azepane glycidyl amine N-oxide)s (PAzGAOs), with varying molecular weights, have been synthesized. The KHI performance of these glycidyl amine N-oxide polyethers has been evaluated in high-pressure rocking cells wit…
Adsorption of CO and N 2 molecules at the surface of solid water. A grand canonical Monte Carlo study
2020
International audience; The adsorption of carbon monoxide and nitrogen molecules at the surface of four forms of solid water is investigated by means of grand canonical Monte Carlo simulations. The trapping ability of crystalline Ih and low-density amorphous ices, along with clathrate hy-drates of structures I and II, are compared at temperatures relevant for astrophysics. It is shown that, when considering a gas phase that contains mixtures of carbon monoxide and nitrogen, the trapping of carbon monoxide is favored with respect to that of nitrogen at the surface of all solids, irrespective of the temperature. The results of the calculations also indicate that some amounts of molecules can …
Epitaxial Thin-Film vs Single Crystal Growth of 2D Hofmann-Type Iron(II) Materials: A Comparative Assessment of their Bi-Stable Spin Crossover Proper…
2020
Integration of the ON-OFF cooperative spin crossover (SCO) properties of FeII coordination polymers as components of electronic and/or spintronic devices is currently an area of great interest for potential applications. This requires the selection and growth of thin films of the appropriate material onto selected substrates. In this context, two new series of cooperative SCO two-dimensional FeII coordination polymers of the Hofmann-type formulated {FeII(Pym)2[MII(CN)4]·xH2O}n and {FeII(Isoq)2[MII(CN)4]}n (Pym = pyrimidine, Isoq = isoquinoline; MII = Ni, Pd, Pt) have been synthesized, characterized, and the corresponding Pt derivatives selected for fabrication of thin films by liquid-phase …
Ab initio studies on the lattice thermal conductivity of silicon clathrate frameworks II and VIII
2016
The lattice thermal conductivities of silicon clathrate frameworks II and VIII are investigated by using ab initio lattice dynamics and iterative solution of the linearized Boltzmann transport equation(BTE) for phonons. Within the temperature range 100-350 K, the clathrate structures II and VIII were found to have lower lattice thermal conductivity values than silicon diamond structure (d-Si) by factors of 1/2 and 1/5, respectively. The main reason for the lower lattice thermal conductivity of the clathrate structure II in comparison to d-Si was found to be the harmonic phonon spectra, while in the case of the clathrate structure VIII, the difference is mainly due to the harmonic phonon spe…
Molecular simulation of mixed gas hydrates in astrophysical conditions
2020
In this PhD work, numerical simulation methods have been used in order to model clathrate hydrates at the molecular scale, in thermodynamic conditions typical of astrophysical contexts. The aim was to characterize the trapping abilities of those peculiar structures of water, by means of the tools used in adsorption studies. The results presented in the present thesis are focused on a couple of chemical species which are found to be abundant in our astrophysical vicinity and are quite similar: carbon monoxide, CO, and nitrogen, N2. Thus, the single-component clathrates of CO and N2, and the mixed hydrate CO-N2 have been studied, mainly using grand canonical Monte Carlo simulations. First, th…
CCDC 705757: Experimental Crystal Structure Determination
2010
Related Article: K.Salorinne, D.P.Weimann, C.A.Schalley, M.Nissinen|2009|Eur.J.Org.Chem.|2009|6151|doi:10.1002/ejoc.200900814
Guest Modulation of Spin-Crossover Transition Temperature in a Porous Iron(II) Metal Organic Framework: Experimental and Periodic DFT Studies
2014
The synthesis, structure, and magnetic properties of three clathrate derivatives of the spin-crossover porous coordination polymer {Fe(pyrazine)[Pt(CN)(4)]} (1) with five-membered aromatic molecules furan, pyrrole, and thiophene is reported. The three derivatives have a cooperative spin-crossover transition with hysteresis loops 14-29 K wide and average critical temperatures T-c=201 K (1.fur), 167 K (1.pyr), and 114.6 K (1.thio) well below that of the parent compound 1 (T-c=295 K), confirming stabilization of the HS state. The transition is complete and takes place in two steps for 1.fur, while 1.pyr and 1.thio show 50% spin transition. For 1.fur the transformation between the HS and IS (mi…
Molecular Selectivity of CH 4 –C 2 H 6 Mixed Hydrates: A GCMC Study
2021
International audience; In this paper, we report the first grand canonical Monte Carlo simulation study aiming at characterizing the competitive trapping of CH4 and C2H6 molecules into clathrate hydrates under temperature conditions typical of those encountered at the surface of Titan. Various compositions of the fluid in contact with the clathrate phase have been considered in the simulations, including pure methane, pure ethane, and mixed fluids made of various methane/ethane ratios. The trapping isotherms obtained from the simulations clearly show that ethane molecules can be enclathrated at lower pressures than methane molecules. In addition, they provide evidence that the methane molec…
CCDC 204644: Experimental Crystal Structure Determination
2005
Related Article: M.Luostarinen, A.Ahman, M.Nissinen, K.Rissanen|2004|Supramol.Chem.|16|505|doi:10.1080/10610270410001729748