scholarly journals Efficient moves for global geometry optimization methods and their application to binary systems

2011 ◽  
Vol 134 (4) ◽  
pp. 044106 ◽  
Author(s):  
Michael Sicher ◽  
Stephan Mohr ◽  
Stefan Goedecker
Keyword(s):  
Binary Systems ◽  
Geometry Optimization ◽  
Optimization Methods ◽  
Global Geometry

scholarly journals Flow Control Techniques for Enhancing the Bio-Recognition Performance of Microfluidic-Integrated Biosensors

2021 ◽  
Vol 11 (15) ◽  
pp. 7168
Author(s):  
Fatemeh Shahbazi ◽  
Mohammad Souri ◽  
Masoud Jabbari ◽  
Amir Keshmiri
Keyword(s):  
Flow Control ◽  
Recognition Performance ◽  
Active Flow Control ◽  
Geometry Optimization ◽  
Cost Effective ◽  
Optimization Methods ◽  
Biological Species ◽  
Binding Assays ◽  
Dna Strands ◽  
Diffusion Migration

Biosensors are favored devices for the fast and cost-effective detection of biological species without the need for laboratories. Microfluidic integration with biosensors has advanced their capabilities in selectivity, sensitivity, controllability, and conducting multiple binding assays simultaneously. Despite all the improvements, their design and fabrication are still challenging and time-consuming. The current study aims to enhance microfluidic-integrated biosensors’ performance. Three different functional designs are presented with both active (with the help of electroosmotic flow) and passive (geometry optimization) methods. For validation and further studies, these solutions are applied to an experimental setup for DNA hybridization. The numerical results for the original case have been validated with the experimental data from previous literature. Convection, diffusion, migration, and hybridization of DNA strands during the hybridization process have been simulated with finite element method (FEM) in 3D. Based on the results, increasing the velocity on top of the functionalized surface, by reducing the thickness of the microchamber in that area, would increase the speed of surface coverage by up to 62%. An active flow control with the help of electric field would increase this speed by 32%. In addition, other essential parameters in the fabrication of the microchamber, such as changes in pressure and bulk concentration, have been studied. The suggested designs are simple, applicable and cost-effective, and would not add extra challenges to the fabrication process. Overall, the effect of the geometry of the microchamber on the time and effectiveness of biosensors is inevitable. More studies on the geometry optimization of the microchamber and position of the electrodes using machine learning methods would be beneficial in future works.

Global geometry optimization of (Ar)n and B(Ar)n clusters using a modified genetic algorithm

1996 ◽  
Vol 104 (7) ◽  
pp. 2684-2691 ◽  
Author(s):  
Susan K. Gregurick ◽  
Millard H. Alexander ◽  
Bernd Hartke
Keyword(s):  
Genetic Algorithm ◽  
Geometry Optimization ◽  
Global Geometry ◽  
Modified Genetic Algorithm

scholarly journals DNA-stabilized Ag–Au bimetallic clusters: the effects of alloying and embedding on optical properties

2016 ◽  
Vol 18 (32) ◽  
pp. 22311-22322 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Geometry Optimization ◽  
Structural Evolution ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
Global Geometry ◽  
Dependent Density

Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of AgnAun (n = 2–6) nanoalloys both as individual clusters and as clusters stabilized with the fragments of DNA of different size.

scholarly journals CO oxidation catalysed by Pd-based bimetallic nanoalloys

2015 ◽  
Vol 17 (42) ◽  
pp. 28010-28021 ◽  
Author(s):  
Dennis Palagin ◽  
Jonathan P. K. Doye
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Density Functional ◽  
Geometry Optimization ◽  
Energy Barriers ◽  
Functional Theory ◽  
Global Geometry ◽  
Co Oxidation Reaction

Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic nanoalloys.

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