Thermal Stability of Unary to Quinary Noble-Metal/3d-Transition-Metal Alloy Nanoparticles from Molecular Dynamics Simulations: Implications for Multimetallic Catalysis

2020 ◽  
Vol 3 (6) ◽  
pp. 5381-5389
Author(s):  
Yu-Hua Wen ◽  
Lei Li ◽  
Gui-Fang Shao ◽  
Rao Huang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Transition Metal ◽  
Molecular Dynamics Simulations ◽  
Noble Metal ◽  
Metal Alloy ◽  
Alloy Nanoparticles ◽  
Transition Metal Alloy ◽  
Dynamics Simulations ◽  
Thermal Stability Of

scholarly journals A study of the structural properties and thermal stability of human Bcl-2 by molecular dynamics simulations

2013 ◽  
Vol 32 (11) ◽  
pp. 1707-1719 ◽  
Author(s):  
Ian Ilizaliturri-Flores ◽  
José Correa-Basurto ◽  
Claudia G. Benítez-Cardoza ◽  
Absalom Zamorano-Carrillo
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Structural Properties ◽  
Dynamics Simulations ◽  
Thermal Stability Of

scholarly journals Molecular dynamics simulations of nanoscale engravings on an alkanethiol monolayer

RSC Advances ◽  
2017 ◽  
Vol 7 (56) ◽  
pp. 35537-35542 ◽  
Author(s):  
Zhengqing Zhang ◽  
Yoonho Ahn ◽  
Joonkyung Jang
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Thermal Stability Of

Thermal stability of nanoscale engravings on alkanethiol monolayer.

scholarly journals Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations

2018 ◽  
Vol 59 (1) ◽  
pp. 441-452 ◽  
Author(s):  
Laia Julió Plana ◽  
Alejandro D. Nadra ◽  
Dario A. Estrin ◽  
F. Javier Luque ◽  
Luciana Capece
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Thermal Stability Of

Thermal Stability of Ag13– Clusters Studied by Ab Initio Molecular Dynamics Simulations

2020 ◽  
Vol 124 (22) ◽  
pp. 4325-4332
Author(s):  
Hai-Sheng Li ◽  
Donghui Wei ◽  
Xingju Zhao ◽  
Xiaoyan Ren ◽  
Dawei Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations ◽  
Thermal Stability Of

THERMAL STABILITY OF BENZOROD ARRAYS: MOLECULAR-DYNAMICS SIMULATIONS

2005 ◽  
Vol 16 (05) ◽  
pp. 827-834 ◽  
Author(s):  
OSMAN BARIS MALCIOGLU ◽  
ŞAKIR ERKOÇ
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Elevated Temperatures ◽  
Thermally Stable ◽  
Classical Molecular Dynamics ◽  
Benzene Rings ◽  
Dynamics Simulations ◽  
Thermal Stability Of

A set of Benzorod arrays on a graphene substrate has been investigated by performing classical molecular-dynamics simulations. Benzorod is composed of aligned and dehydrogenated benzene rings that are stacked to form a rod-like structure. It has been found that the arrays considered are thermally stable up to elevated temperatures, with a dependence on length.

scholarly journals Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

MRS Advances ◽  
2017 ◽  
Vol 2 (02) ◽  
pp. 129-134 ◽  
Author(s):  
Daniel Solis ◽  
Cristiano F. Woellner ◽  
Daiane D. Borges ◽  
Douglas S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Thermal Stability ◽  
Molecular Dynamics Simulations ◽  
Critical Value ◽  
Stacking Interactions ◽  
Pi Stacking ◽  
Temperature Range ◽  
Reactive Molecular Dynamics ◽  
Dynamics Simulations ◽  
Thermal Stability Of

ABSTRACTGraphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.

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