MONTE CARLO STUDY ON THE ENTROPY OF TAIL-LIKE POLYMER CHAIN WITH ONE END ATTACHED TO FLAT SURFACE

2007 ◽  
Vol 21 (10) ◽  
pp. 1787-1795 ◽  
Author(s):  
YING-CAI CHEN ◽  
MENG-BO LUO

Dynamic Monte Carlo simulations are performed for lattice self-avoiding tail-like polymer chains with one end attached to a non-interacting and impenetrable flat surface. The configurational entropy STL of the tail-like chain is determined by the scanning method. The entropy STL is smaller than that of the free chain without surface SF. The entropy drop ΔS=SF-STL increases linearly with ln n for short chains and increases linearly with n for long chains. However, the average entropy drop per bead ΔS/n decreases with n, indicating that the average effect of the surface on one chain bead decreases with the increase in chain length.

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.


Polymer ◽  
2006 ◽  
Vol 47 (8) ◽  
pp. 2928-2932 ◽  
Author(s):  
Jianhua Huang ◽  
Zhaofeng Mao ◽  
Changji Qian

2018 ◽  
Vol 57 (2) ◽  
pp. 89-97 ◽  
Author(s):  
Yijing Nie ◽  
Yong Liu ◽  
Rongjuan Liu ◽  
Zhiping Zhou ◽  
Tongfan Hao

2018 ◽  
Vol 46 (9) ◽  
pp. 669-677 ◽  
Author(s):  
Rongjuan Liu ◽  
Luyao Yang ◽  
Xiaoyan Qiu ◽  
Haitao Wu ◽  
Yongqiang Zhang ◽  
...  

Author(s):  
Cesare Chiccoli ◽  
Paolo Pasini ◽  
Luiz Roberto Evangelista ◽  
Rodolfo Teixeira de Souza ◽  
Claudio Zannoni

The molecular organization of a nematic film sandwiched between two planar randomly aligned surfaces is studied by means of detailed Monte Carlo simulations. The formation as well as the evolution of topological defects induced by these particular boundary conditions are investigated. The resulting defect structure is compared with the one induced by hybrid aligned surfaces. The observation of such defects and some features of their structures can be associated with geometric parameters of the film and with properties of the confining surfaces.


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