scholarly journals Acetylene storage performance of [Ni(4,4’-bipyridine)2(NCS)2]n, a switching square lattice coordination network

2022 ◽  
Author(s):  
Michael Zaworotko ◽  
Shi-Qiang Wang ◽  
Shaza Darwish ◽  
Xian-He Bu ◽  
Ze Chang ◽  
...  
Keyword(s):  
Sorption Isotherms ◽  
Square Lattice ◽  
Storage Performance ◽  
Coordination Network

We report that the previously reported square lattice coordination network [Ni(4,4‘-bipyridine)2(NCS)2]n, sql-1-Ni-NCS, undergoes acetylene (C2H2) induced switching between closed (non-porous) and open (porous) phases. The resulting stepped sorption isotherms exhibit...

scholarly journals A square lattice topology coordination network that exhibits highly selective C 2 H 2 /CO 2 separation performance

SmartMat ◽  
2020 ◽  
Vol 1 (1) ◽  
Author(s):  
Naveen Kumar ◽  
Soumya Mukherjee ◽  
Andrey A. Bezrukov ◽  
Matthias Vandichel ◽  
Mohana Shivanna ◽  
...  
Keyword(s):  
Square Lattice ◽  
Separation Performance ◽  
Coordination Network

scholarly journals Tuning the switching pressure in square lattice coordination networks by metal cation substitution

2022 ◽  
Author(s):  
Michael Zaworotko ◽  
Shi-Qiang Wang ◽  
Shaza Darwish ◽  
Debobroto Sensharma
Keyword(s):  
Metal Cation ◽  
Sorption Isotherms ◽  
Square Lattice ◽  
Cation Substitution ◽  
Coordination Networks

Coordination networks that undergo guest-induced switching between “closed” nonporous and “open” porous phases are of increasing interest as the resulting stepped sorption isotherms can offer exceptional working capacities for gas...

scholarly journals Recyclable switching between nonporous and porous phases of a square lattice (sql) topology coordination network

2018 ◽  
Vol 54 (51) ◽  
pp. 7042-7045 ◽  
Author(s):  
Shi-Qiang Wang ◽  
Qing-Yuan Yang ◽  
Soumya Mukherjee ◽  
Daniel O’Nolan ◽  
Ewa Patyk-Kaźmierczak ◽  
...  
Keyword(s):  
Gas Storage ◽  
Square Lattice ◽  
Working Capacity ◽  
Coordination Network ◽  
Switching Material

A 2D switching material holds great potential for exceptional working capacity of gas storage.

scholarly journals Tuning the switching pressure in square lattice coordination networks by metal cation substitution

2021 ◽  
Author(s):  
Shi-Qiang Wang ◽  
Shaza Darwish ◽  
Debobroto Sensharma ◽  
Michael J. Zaworotko
Keyword(s):  
Metal Cation ◽  
Sorption Isotherms ◽  
Gas Storage ◽  
Square Lattice ◽  
Cation Substitution ◽  
Coordination Networks ◽  
Fast Switching ◽  
Switching Event ◽  
Co2 Sorption

Coordination networks that undergo guest-induced switching between “closed” nonporous and “open” porous phases are of increasing interest as the resulting stepped sorption isotherms can offer exceptional working capacities for gas storage applications. For practical utility, the gate ad/desorption pressures (Pga/Pgd) must lie between the storage (Pst) and delivery (Pde) pressures and there must be fast switching kinetics. Herein we study the effect of metal cation substitution on the switching pressure of a family of square lattice coordination networks [M(4,4’-bipyridine)2(NCS)]n (sql-1-M-NCS, M = Fe, Co and Ni) with respect to CO2 sorption. The Clausius-Clapeyron equation was used to correlate Pga/Pgd and temperature. At 298 K, Pga/Pgd values were found to vary from 31.6/26.7 bar (M = Fe) to 26.7/20.9 bar (M = Co) and 18.5/14.6 bar (M = Ni). The switching event occurs within 10 minutes as verified by dynamic CO2 sorption tests. In addition, in situ synchrotron PXRD and molecular simulations provided structural insight into the observed switching event, which we attribute to layer expansion of sql-1-M-NCS via intercalation and inclusion of CO2 molecules. This study could pave the way for rational control over Pga/Pgd in switching adsorbent layered materials and enhance their potential utility in gas storage applications.

The Influence of Disintegration of Hard Coal Varieties of Different Metamorphism Grade on the Amount of Sorbed Ethane / Wpływ rozdrobnienia odmian węgla kamiennego o różnym stopniu metamorfizmu na ilości sorbowanego etanu

2013 ◽  
Vol 58 (2) ◽  
pp. 449-463 ◽  
Author(s):  
Mieczysław Żyła ◽  
Agnieszka Dudzińska ◽  
Janusz Cygankiewicz
Keyword(s):  
Sorption Isotherms ◽  
Electron Donors ◽  
Hard Coal ◽  
Coal Surface ◽  
Compact Layer ◽  
Compact Structure ◽  
Small Surface ◽  
Mining Works ◽  
The Impact ◽  
Content Of Oxygen

Ethane constitutes an explosive gas. It most often accompanies methane realizing during exploitation and mining works. In this paper the results of ethane sorption have been discussed on three grain classes of six selected hard coal samples collected from active Polish coalmines. On the basis of obtained results, it has been stated that the tested hard coals prove differentiated sorption power with reference to ethane. Te extreme amount of ethane is sorbed by low carbonized hard coal from “Jaworzno” coalmine. This sort of coal shows great porosity, and great content of oxygen and moisture. The least amount of ethane is sorbed by hard coal from “Sośnica” coalmine. This sort of coal possesses relatively a great deal of ash contents. Together with the process of coal disintegration, the amount of sorbed ethane increases for all tested coal samples. Between tested coals there are three medium carbonized samples collected from “Pniówek”, “Chwałowice” “Zofiówka” coalmines which are characterized by small surface values counted according to model BET from nitrogen sorption isotherms determined at the temperature of 77.5 K. The samples of these three coals prove the highest, from between tested coals, increase of ethane sorption occurring together with their disintegration. These samples disintegrated to 0,063-0,075 mm grain class sorb ethane in the amount corresponding with the sorption quantity of low carbonized coal from “Jaworzno” coalmine in 0.5-0.7 mm grain class. It should be marked that the low carbonized samples collected from “Jaworzno” and Wesoła” coalmines possess large specific surface and great porosity and belong to coal group of “loose” spatial structure. Regarding profusion of sorbed ethane on disintegrated medium carbonized samples from “Pniówek”, “Zofiówka”, “Chwałowice” coalmines it can be supposed that in the process of coal disintegration, breaking their “compact’ structure occurs. Loosened structure of medium carbonized coals results in increasing accessibility of ethane particles to sorption centres both electron donors and electron acceptors which are present on hard coal surface. The surface sorption centre increase may result in formation a compact layer of ethane particles on coal surface. In the formed layer, not only the strengths of vertical binding of ethane particles with the coal surface appear but also the impact of horizontal strengths appears which forms a compact layer of sorbed ethane particles. The surface layer of ethane particles may lead to explosion.

The Influences of the Rank of Coal on Methane Sorption Capacity in Coals/Wpływ Rzędu Węgla Na Pojemność Sorpcyjną Metanu W Węglach

2014 ◽  
Vol 59 (2) ◽  
pp. 509-516
Author(s):  
Andrzej Olajossy
Keyword(s):  
Sorption Capacity ◽  
Coalbed Methane ◽  
Vitrinite Reflectance ◽  
Sorption Isotherms ◽  
Volatile Matter ◽  
Low Rank ◽  
Hard Coal ◽  
Petrographic Composition ◽  
Methane Sorption ◽  
Indian Coals

Abstract Methane sorption capacity is of significance in the issues of coalbed methane (CBM) and depends on various parameters, including mainly, on rank of coal and the maceral content in coals. However, in some of the World coals basins the influences of those parameters on methane sorption capacity is various and sometimes complicated. Usually the rank of coal is expressed by its vitrinite reflectance Ro. Moreover, in coals for which there is a high correlation between vitrinite reflectance and volatile matter Vdaf the rank of coal may also be represented by Vdaf. The influence of the rank of coal on methane sorption capacity for Polish coals is not well understood, hence the examination in the presented paper was undertaken. For the purpose of analysis there were chosen fourteen samples of hard coal originating from the Upper Silesian Basin and Lower Silesian Basin. The scope of the sorption capacity is: 15-42 cm3/g and the scope of vitrinite reflectance: 0,6-2,2%. Majority of those coals were of low rank, high volatile matter (HV), some were of middle rank, middle volatile matter (MV) and among them there was a small number of high rank, low volatile matter (LV) coals. The analysis was conducted on the basis of available from the literature results of research of petrographic composition and methane sorption isotherms. Some of those samples were in the form (shape) of grains and others - as cut out plates of coal. The high pressure isotherms previously obtained in the cited studies were analyzed here for the purpose of establishing their sorption capacity on the basis of Langmuire equation. As a result of this paper, it turned out that for low rank, HV coals the Langmuire volume VL slightly decreases with the increase of rank, reaching its minimum for the middle rank (MV) coal and then increases with the rise of the rank (LV). From the graphic illustrations presented with respect to this relation follows the similarity to the Indian coals and partially to the Australian coals.

Influence of Flexible Side-Chains on the Breathing Phase Transition of Pillared Layer MOFs: A Force Field Investigation

2020 ◽  
Author(s):  
Julian Keupp ◽  
Johannes P. Dürholt ◽  
Rochus Schmid
Keyword(s):  
First Principles ◽  
Good Accuracy ◽  
Field Investigation ◽  
Square Lattice ◽  
Side Chain ◽  
Second Step ◽  
Side Chains ◽  
Dynamics Simulations ◽  
Complex Phenomena ◽  
Closed Pore

The prototypical pillared layer MOFs, formed by a square lattice of paddle-<br>wheel units and connected by dinitrogen pillars, can undergo a breathing phase<br>transition by a “wine-rack” type motion of the square lattice. We studied this not<br>yet fully understood behavior using an accurate first principles parameterized force<br>field (MOF-FF) for larger nanocrystallites on the example of Zn 2 (bdc) 2 (dabco) [bdc:<br>benzenedicarboxylate, dabco: (1,4-diazabicyclo[2.2.2]octane)] and found clear indi-<br>cations for an interface between a closed and an open pore phase traveling through<br>the system during the phase transformation [Adv. Theory Simul. 2019, 2, 11]. In<br>conventional simulations in small supercells this mechanism is prevented by periodic<br>boundary conditions (PBC), enforcing a synchronous transformation of the entire<br>crystal. Here, we extend this investigation to pillared layer MOFs with flexible<br>side-chains, attached to the linker. Such functionalized (fu-)MOFs are experimen-<br>tally known to have different properties with the side-chains acting as fixed guest<br>molecules. First, in order to extend the parameterization for such flexible groups,<br>1a new parametrization strategy for MOF-FF had to be developed, using a multi-<br>structure force based fit method. The resulting parametrization for a library of<br>fu-MOFs is then validated with respect to a set of reference systems and shows very<br>good accuracy. In the second step, a series of fu-MOFs with increasing side-chain<br>length is studied with respect to the influence of the side-chains on the breathing<br>behavior. For small supercells in PBC a systematic trend of the closed pore volume<br>with the chain length is observed. However, for a nanocrystallite model a distinct<br>interface between a closed and an open pore phase is visible only for the short chain<br>length, whereas for longer chains the interface broadens and a nearly concerted trans-<br>formation is observed. Only by molecular dynamics simulations using accurate force<br>fields such complex phenomena can be studied on a molecular level.

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