scholarly journals Effect of Methylene Chain Length on the Thermodynamic Properties, Ferroelastic Properties, and Molecular Dynamics of the Perovskite-type Layer Crystal [NH3(CH2)nNH3]MnCl4 (n = 2, 3, and 4)

ACS Omega ◽  
2021 ◽  
Author(s):  
Seon Ju Lee ◽  
Moon Young Choi ◽  
Ae Ran Lim
Keyword(s):  
Molecular Dynamics ◽  
Thermodynamic Properties ◽  
Chain Length ◽  
Methylene Chain ◽  
Type Layer ◽  
Perovskite Type

scholarly journals Advances and Physicochemical Property Investigations by Methylene Chain Length of Perovskite-type Layer Crystals [NH3(CH2)nNH3]CdCl4 (n=2, 3, and 4)

2021 ◽  
Author(s):  
Ae Ran Lim
Keyword(s):  
Molecular Dynamics ◽  
Structural Characteristics ◽  
Mas Nmr ◽  
X Ray Diffraction ◽  
Thermal Stabilities ◽  
Type Layer ◽  
Phase Transition Temperatures ◽  
Potential Applications ◽  
The Difference ◽  
Perovskite Type

Abstract Hybrid perovskites have potential applications in several electrochemical devices such as supercapacitors, batteries, and fuel cells. However, despite various potential applications, there have been limited studies on compounds containing Cd. Therefore, in this study, the structures and phase transition temperatures TC of organic–inorganic perovskite [NH3(CH2)nNH3]CdCl4 (n=2, 3, and 4) were confirmed by X-ray diffraction and DSC experiments. The thermal stabilities obtained by TGA and DTA results were considered as a function of the length n of the CH2 groups in the cation. In addition, structural characteristics and molecular dynamics of the cation and anion near TC were studied by 1H MAS NMR, 13C MAS NMR, 14N static NMR, and 113Cd MAS NMR experiments. From these results, regardless of whether n is even or odd, the differences in thermal and physical properties were minimal. Rather, the difference in molecular motion relative to the length of the cation was seen only at higher temperatures. These results provide insights into the thermal stability and molecular dynamics of [NH3(CH2)nNH3]CdCl4 crystals and are expected to facilitate potential applications.

Low temperature reentrant phase transition in the perovskite type layer compound (C3H7NH3)2PbCl4

1992 ◽  
Vol 40 (1-4) ◽  
pp. 239-247 ◽  
Author(s):  
Y. Abid ◽  
M. Kamoun ◽  
A. Daoud ◽  
F. Romain ◽  
A. Lautie
Keyword(s):  
Phase Transition ◽  
Low Temperature ◽  
Layer Compound ◽  
Type Layer ◽  
Perovskite Type

scholarly journals Investigation of the polyurethane chain length influence on the molecular dynamics in networks crosslinked by hyperbranched polyester

Polymer ◽  
2006 ◽  
Vol 47 (20) ◽  
pp. 7207-7215 ◽  
Author(s):  
Przemyslaw Czech ◽  
Lidia Okrasa ◽  
Francoise Méchin ◽  
Gisele Boiteux ◽  
Jacek Ulanski
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Hyperbranched Polyester

THE "FOLDING" BEHAVIORS OF HOMOPOLYMERS WITH ONE END FIXED

2004 ◽  
Vol 18 (15) ◽  
pp. 2123-2139 ◽  
Author(s):  
BIN XUE ◽  
JUN WANG ◽  
WEI WANG
Keyword(s):  
Molecular Dynamics ◽  
Chain Length ◽  
Conformational Changes ◽  
Canonical Ensemble ◽  
Interaction Strength ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Radius Of Gyration ◽  
Native Conformation ◽  
Collapse Temperature

We study the "folding" behaviors of homopolymers with one end fixed. By using canonical ensemble molecular dynamics simulation method, we observe the conformational changes during folding processes. Long chains collapse to the helical nuclei, then regroup to helix from the free-end to form the compact conformations through the middle stages of helix-like coil and helix-like cone, while short chains do not apparently have the above mentioned middle stages. Through simulated annealing, the native conformation of homopolymer chain in our model is found to be helix. We show the relations between specific heat C v (T) and radius of gyration R g (T) as functions of temperature, chain length and the interaction strength, respectively. We find that these two quantities match well and can be combined to interpret the "folding" process of the homopolymer. It is found that the collapse temperature Tθ and the native-like folding temperature T f do not change with the chain length in our model, however the interaction strength affects the values of Tθ and T f .

Sign in / Sign up

Export Citation Format

Share Document