scholarly journals Heuristic compactness maximization algorithm for two-dimensional single-atom traps rearrangement

2021 ◽  
Vol 2145 (1) ◽  
pp. 012024
Author(s):  
T Mamee ◽  
W Anukool ◽  
N Thaicharoen ◽  
N Chattrapiban ◽  
P Sompet
Keyword(s):  
Local Maximum ◽  
Single Atom ◽  
Layer By Layer ◽  
Computational Results ◽  
Two Dimensional ◽  
Theoretical Maximum ◽  
Atom Traps ◽  
Compact Array

Abstract We establish an algorithm and computational results based on heuristic rearrangement of randomly filled array toward a defect-free and compact array. In this approach, the vacancies are filled from the inner layer that is related to the distance from the center of each loading site. By rearranging the position of atoms that maximize the compactness of the system layer by layer, the algorithm is set to iterate until the compactness reaches its local maximum. The results show that by applying the algorithm, the compactness of the system converges up to ∼97% of the theoretical maximum.

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Silencing Red Blood Cell Recognition toward Anti-A Antibody by Means of Polyelectrolyte Layer-by-Layer Assembly in a Two-Dimensional Model System†

Langmuir ◽  
2009 ◽  
Vol 25 (24) ◽  
pp. 14071-14078 ◽  
Author(s):  
Sania Mansouri ◽  
Julien Fatisson ◽  
Zhimei Miao ◽  
Yahye Merhi ◽  
Françoise M. Winnik ◽  
...  
Keyword(s):  
Blood Cell ◽  
Red Blood Cell ◽  
Model System ◽  
Layer By Layer ◽  
Cell Recognition ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Polyelectrolyte Layer ◽  
Two Dimensional Model ◽  
Layer Assembly

Computational Simulations of Dynamic Compaction of Dry Sand

2012 ◽  
Vol 598 ◽  
pp. 516-519
Author(s):  
Yu Qing Ding ◽  
Wen Hui Tang ◽  
Xian Wen Ran ◽  
Xin Xu
Keyword(s):  
Computational Analysis ◽  
Dynamic Compaction ◽  
Back Surface ◽  
Computational Results ◽  
Two Dimensional ◽  
Computational Simulations ◽  
Plate Impact ◽  
Arrival Times ◽  
Dry Sand ◽  
Impact Experiments

The computational analysis of plate impact experiments on dry sand utilizing the Mie- Grüneisen (MG) equation of state and the P-α compaction model were investigated in this study. A number of two dimensional axial symmetric computations were performed by using the hydrocode AUTODYN. The computational results were compared with the particle velocity on the back surface of the rear plate measured by the VISAR system and the first shock-wave arrival times detected by piezoelectric pins in the samples respectively. It was found that the P-α compaction model was more accurately reproduce the experimental data than the MG EOS.

Numerical Simulation of Flows in a Pipe with an Aneurismal Sac (Effects of Aneurismal Models and Stents)

2008 ◽  
Vol 33-37 ◽  
pp. 1025-1030
Author(s):  
Gulbahar Wahap ◽  
Tatsuya Kobori ◽  
Yoko Takakura ◽  
Norio Arai ◽  
Yoshifumi Konishi ◽  
...  
Keyword(s):  
Numerical Simulation ◽  
Reynolds Number ◽  
Human Blood ◽  
Steady States ◽  
Computational Results ◽  
Two Dimensional ◽  
Blood Flows ◽  
Inflow Condition ◽  
Inflow Conditions ◽  
Two Dimensional Flows

Recently, the intravascular therapy using microcoils and stents to treat aneurysms has attracted researcher’s interest. In this study, in order to evaluate the effects of the stents, a numerical simulation of two-dimensional flows has been carried out for a pipe with a model of an aneurismal sac. Using aneurismal models with different inclined angles to the pipe, inflow conditions with steady states or pulsations have been applied in the range of Reynolds number in human blood flows. First, the computational results are compared with experiments under the steady inflow condition, which has shown the reliability of the numerical simulation. Furthermore, the mechanism of flows with an aneurismal model is discussed in the case with or without a stent, and consequently the effect of the stent is clarified.

Engineering Mn Atomic Sites in Multi-Dimensional Nitrogen-Doped Carbon for Highly Efficient Oxygen Reduction Reaction

2022 ◽  
Author(s):  
Huixin Ma ◽  
Daijie Deng ◽  
Honghui Zhang ◽  
Feng Chen ◽  
Junchao Qian ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
One Dimensional ◽  
Nitrogen Doped ◽  
Half Wave ◽  
Nitrogen Doped Carbon

Nitrogen-coordinated single-atom manganese in multi-dimensional nitrogen-doped carbon electrocatalysts (Mn-NC) was successful constructed by combing two-dimensional nanosheets and one-dimensional nanofibers. The Mn-NC exhibited excellent oxygen reduction reaction catalytic activity with half-wave...

Two-dimensional metal-organic frameworks Mo3(C2O)12 as promising single-atom catalysts for selective nitrogen-to-ammonia

2022 ◽  
Author(s):  
Zhen Feng ◽  
Zelin Yang ◽  
Xiaowen Meng ◽  
Fachuang Li ◽  
Zhanyong Guo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Metal Organic Frameworks ◽  
Density Functional Theory Calculations ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Functional Theory ◽  
New Family ◽  
Metal Organic

The development of single-atom catalysts (SACs) for electrocatalytic nitrogen reduction reaction (NRR) remains a great challenge. Using density functional theory calculations, we design a new family of two-dimensional metal-organic frameworks...

Sign in / Sign up

Export Citation Format

Share Document