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 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 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.

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.

Field testing CFD-based predictions of storage chamber gross solids separation efficiency

1999 ◽  
Vol 39 (9) ◽  
pp. 161-168 ◽  
Author(s):  
Virginia R. Stovin ◽  
Adrian J. Saul ◽  
Andrew Drinkwater ◽  
Ian Clifforde
Keyword(s):  
Fluid Dynamics ◽  
Computational Fluid Dynamics ◽  
Settling Velocity ◽  
Separation Efficiency ◽  
Flow Patterns ◽  
Total Efficiency ◽  
Separation Performance ◽  
Storage Chamber ◽  
Solids Separation ◽  
Simulated Flow

The use of computational fluid dynamics-based techniques for predicting the gross solids and finely suspended solids separation performance of structures within urban drainage systems is becoming well established. This paper compares the result of simulated flow patterns and gross solids separation predictions with field measurements made in a full size storage chamber. The gross solids retention efficiency was measured for six different storage chambers in the field and simulations of these chambers were undertaken using the Fluent computational fluid dynamics software. Differences between the observed and simulated flow patterns are discussed. The simulated flow fields were used to estimate chamber efficiency using particle tracking. Efficiency results are presented as efficiency cusps, with efficiency plotted as a function of settling velocity. The cusp represents a range of efficiency values, and approaches to the estimation of an overall efficiency value from these cusps are briefly discussed. Estimates of total efficiency based on the observed settling velocity distribution differed from the measured values by an average of ±17%. However, estimates of steady flow efficiency were consistently higher than the observed values. The simulated efficiencies agreed with the field observations in identifying the most efficient configuration.

A STUDY OF GEOMETRICALLY STABLE PATTERNS ON A SQUARE LATTICE ECONOMY

2018 ◽  
Vol 74 (4) ◽  
pp. 411-425
Author(s):  
Yosuke KOGURE ◽  
Mikihisa ONDA ◽  
Minoru OSAWA ◽  
Yuki TAKAYAMA ◽  
Kiyohiro IKEDA
Keyword(s):  
Square Lattice
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