Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles
Interactions between gold metallic nanoparticles and molecular dyes have been well described by the nanometal surface energy transfer (NSET) mechanism. However, the expansion and testing of this model for nanoparticles of different metal composition is needed to develop a greater variety of nanosens...
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2024-10-01
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| author | Steven M. E. Demers Christopher Sobecki Larry Deschaine |
| author_facet | Steven M. E. Demers Christopher Sobecki Larry Deschaine |
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| description | Interactions between gold metallic nanoparticles and molecular dyes have been well described by the nanometal surface energy transfer (NSET) mechanism. However, the expansion and testing of this model for nanoparticles of different metal composition is needed to develop a greater variety of nanosensors for medical and commercial applications. In this study, the NSET formula was slightly modified in the size-dependent dampening constant and skin depth terms to allow for modeling of different metals as well as testing the quenching effects created by variously sized gold, silver, copper, and platinum nanoparticles. Overall, the metal nanoparticles followed more closely the NSET prediction than for Förster resonance energy transfer, though scattering effects began to occur at 20 nm in the nanoparticle diameter. To further improve the NSET theoretical equation, an attempt was made to set a best-fit line of the NSET theoretical equation curve onto the Au and Ag data points. An exhaustive grid search optimizer was applied in the ranges for two variables, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.1</mn><mo>≤</mo><mi>C</mi><mo>≤</mo><mn>2.0</mn></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0</mn><mo>≤</mo><mi>α</mi><mo>≤</mo><mn>4</mn></mrow></semantics></math></inline-formula>, representing the metal dampening constant and the orientation of donor to the metal surface, respectively. Three different grid searches, starting from coarse (entire range) to finer (narrower range), resulted in more than one million total calculations with values <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>C</mi><mo>=</mo><mn>2.0</mn></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>α</mi><mo>=</mo><mn>0.0736</mn></mrow></semantics></math></inline-formula>. The results improved the calculation, but further analysis needed to be conducted in order to find any additional missing physics. With that motivation, two artificial intelligence/machine learning (AI/ML) algorithms, multilayer perception and least absolute shrinkage and selection operator regression, gave a correlation coefficient, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>R</mi><mn>2</mn></msup></semantics></math></inline-formula>, greater than <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.97</mn></mrow></semantics></math></inline-formula>, indicating that the small dataset was not overfitting and was method-independent. This analysis indicates that an investigation is warranted to focus on deeper physics informed machine learning for the NSET equations. |
| format | Article |
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| spelling | doaj-art-2686da535baa43df9eef1f398384a7552025-08-20T02:14:23ZengMDPI AGNanomaterials2079-49912024-10-011421174110.3390/nano14211741Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver NanoparticlesSteven M. E. Demers0Christopher Sobecki1Larry Deschaine2Savannah River National Laboratory, Aiken, SC 29808, USASavannah River National Laboratory, Aiken, SC 29808, USASavannah River National Laboratory, Aiken, SC 29808, USAInteractions between gold metallic nanoparticles and molecular dyes have been well described by the nanometal surface energy transfer (NSET) mechanism. However, the expansion and testing of this model for nanoparticles of different metal composition is needed to develop a greater variety of nanosensors for medical and commercial applications. In this study, the NSET formula was slightly modified in the size-dependent dampening constant and skin depth terms to allow for modeling of different metals as well as testing the quenching effects created by variously sized gold, silver, copper, and platinum nanoparticles. Overall, the metal nanoparticles followed more closely the NSET prediction than for Förster resonance energy transfer, though scattering effects began to occur at 20 nm in the nanoparticle diameter. To further improve the NSET theoretical equation, an attempt was made to set a best-fit line of the NSET theoretical equation curve onto the Au and Ag data points. An exhaustive grid search optimizer was applied in the ranges for two variables, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.1</mn><mo>≤</mo><mi>C</mi><mo>≤</mo><mn>2.0</mn></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0</mn><mo>≤</mo><mi>α</mi><mo>≤</mo><mn>4</mn></mrow></semantics></math></inline-formula>, representing the metal dampening constant and the orientation of donor to the metal surface, respectively. Three different grid searches, starting from coarse (entire range) to finer (narrower range), resulted in more than one million total calculations with values <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>C</mi><mo>=</mo><mn>2.0</mn></mrow></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mi>α</mi><mo>=</mo><mn>0.0736</mn></mrow></semantics></math></inline-formula>. The results improved the calculation, but further analysis needed to be conducted in order to find any additional missing physics. With that motivation, two artificial intelligence/machine learning (AI/ML) algorithms, multilayer perception and least absolute shrinkage and selection operator regression, gave a correlation coefficient, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msup><mi>R</mi><mn>2</mn></msup></semantics></math></inline-formula>, greater than <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>0.97</mn></mrow></semantics></math></inline-formula>, indicating that the small dataset was not overfitting and was method-independent. This analysis indicates that an investigation is warranted to focus on deeper physics informed machine learning for the NSET equations.https://www.mdpi.com/2079-4991/14/21/1741FRETNSETnanoparticlesquenchingoptimizationexhaustive grid search |
| spellingShingle | Steven M. E. Demers Christopher Sobecki Larry Deschaine Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles Nanomaterials FRET NSET nanoparticles quenching optimization exhaustive grid search |
| title | Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles |
| title_full | Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles |
| title_fullStr | Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles |
| title_full_unstemmed | Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles |
| title_short | Optimization and Multimachine Learning Algorithms to Predict Nanometal Surface Area Transfer Parameters for Gold and Silver Nanoparticles |
| title_sort | optimization and multimachine learning algorithms to predict nanometal surface area transfer parameters for gold and silver nanoparticles |
| topic | FRET NSET nanoparticles quenching optimization exhaustive grid search |
| url | https://www.mdpi.com/2079-4991/14/21/1741 |
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