Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model
Environmental pollution from organic dyes such as malachite green and rhodamine B poses significant threats to ecosystems and human health due to their toxic properties. The rapid detection of these contaminants with high sensitivity and selectivity is crucial and can be effectively achieved using n...
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MDPI AG
2025-02-01
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| author | Hendradi Hardhienata Muhammad Ahyad Fasya Nabilah Husin Alatas Faridah Handayasari Agus Kartono Tony Sumaryada Muhammad D. Birowosuto |
| author_facet | Hendradi Hardhienata Muhammad Ahyad Fasya Nabilah Husin Alatas Faridah Handayasari Agus Kartono Tony Sumaryada Muhammad D. Birowosuto |
| author_sort | Hendradi Hardhienata |
| collection | DOAJ |
| description | Environmental pollution from organic dyes such as malachite green and rhodamine B poses significant threats to ecosystems and human health due to their toxic properties. The rapid detection of these contaminants with high sensitivity and selectivity is crucial and can be effectively achieved using nonlinear optical methods. In this study, we combine the Simplified Bond Hyperpolarizability Model (SBHM) and molecular docking (MD) simulations to investigate the Second-Harmonic Generation (SHG) intensity of organic dyes on a silicon (Si(001)) substrate for nanoscale pollutant detection. Our simulations show good agreement with rotational anisotropy (RA) SHG intensity experimental data across all polarization angles, with a total error estimate of 3%. We find for the first time that the SBHM not only identifies the different organic pollutant dyes on the surface, as in conventional SHG detection, but can also determine their relative orientation and different concentrations on the surface. Meanwhile, MD simulations reveal that rhodamine B shows a strong adsorption affinity of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>10.4</mn><mspace width="0.166667em"></mspace><mrow><mi>kcal</mi><mo>/</mo><mi>mol</mi></mrow></mrow></semantics></math></inline-formula> to a single-layer graphene oxide (GO) substrate, primarily through <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula>-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula> stacking interactions (36 instances) and by adopting a perpendicular molecular orientation. These characteristics significantly enhance SHG sensitivity. A nonlinear susceptibility analysis reveals good agreement between the SBHM and group theory. The susceptibility tensors confirm that the dominant contributions to the SHG signal arise from both the molecular structure and the surface interactions. This underscores the potential of GO-coated silicon substrates for detecting trace levels of organic pollutants with interaction distances ranging from <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>3.75</mn><mspace width="0.166667em"></mspace><mo>Å</mo></mrow></semantics></math></inline-formula> to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>5.81</mn><mspace width="0.166667em"></mspace><mo>Å</mo></mrow></semantics></math></inline-formula>. This approach offers valuable applications in environmental monitoring, combining the sensitivity of SHG with the adsorption properties of GO for nanoscale detection. |
| format | Article |
| id | doaj-art-0ebe292c79674b229c70535b3247bdcf |
| institution | DOAJ |
| issn | 2571-9637 |
| language | English |
| publishDate | 2025-02-01 |
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| spelling | doaj-art-0ebe292c79674b229c70535b3247bdcf2025-08-20T02:43:09ZengMDPI AGSurfaces2571-96372025-02-01811110.3390/surfaces8010011Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond ModelHendradi Hardhienata0Muhammad Ahyad1Fasya Nabilah2Husin Alatas3Faridah Handayasari4Agus Kartono5Tony Sumaryada6Muhammad D. Birowosuto7Theoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaTheoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaTheoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaTheoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaFood Technology and Nutrition Study Program, Faculty of Engineering and Halal Food Science, Djuanda University, Bogor. Jl. Tol Ciawi No. 1, Postal Code 35 Ciawi, Bogor 16720, West Java, IndonesiaTheoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaTheoretical Physics Division, Department of Physics, IPB University, Meranti Avenue, Wing S Building, Dramaga Campus of IPB, Bogor 16680, West Java, IndonesiaŁukasiewicz Research Network-PORT Polish Center for Technology Development, Stabłowicka 147, 54-066 Wrocław, PolandEnvironmental pollution from organic dyes such as malachite green and rhodamine B poses significant threats to ecosystems and human health due to their toxic properties. The rapid detection of these contaminants with high sensitivity and selectivity is crucial and can be effectively achieved using nonlinear optical methods. In this study, we combine the Simplified Bond Hyperpolarizability Model (SBHM) and molecular docking (MD) simulations to investigate the Second-Harmonic Generation (SHG) intensity of organic dyes on a silicon (Si(001)) substrate for nanoscale pollutant detection. Our simulations show good agreement with rotational anisotropy (RA) SHG intensity experimental data across all polarization angles, with a total error estimate of 3%. We find for the first time that the SBHM not only identifies the different organic pollutant dyes on the surface, as in conventional SHG detection, but can also determine their relative orientation and different concentrations on the surface. Meanwhile, MD simulations reveal that rhodamine B shows a strong adsorption affinity of <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mo>−</mo><mn>10.4</mn><mspace width="0.166667em"></mspace><mrow><mi>kcal</mi><mo>/</mo><mi>mol</mi></mrow></mrow></semantics></math></inline-formula> to a single-layer graphene oxide (GO) substrate, primarily through <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula>-<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>π</mi></semantics></math></inline-formula> stacking interactions (36 instances) and by adopting a perpendicular molecular orientation. These characteristics significantly enhance SHG sensitivity. A nonlinear susceptibility analysis reveals good agreement between the SBHM and group theory. The susceptibility tensors confirm that the dominant contributions to the SHG signal arise from both the molecular structure and the surface interactions. This underscores the potential of GO-coated silicon substrates for detecting trace levels of organic pollutants with interaction distances ranging from <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>3.75</mn><mspace width="0.166667em"></mspace><mo>Å</mo></mrow></semantics></math></inline-formula> to <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mrow><mn>5.81</mn><mspace width="0.166667em"></mspace><mo>Å</mo></mrow></semantics></math></inline-formula>. This approach offers valuable applications in environmental monitoring, combining the sensitivity of SHG with the adsorption properties of GO for nanoscale detection.https://www.mdpi.com/2571-9637/8/1/11nonlinear opticsorganic dyessecond-harmonic generation (SHG)simplified bond hyperpolarizability model (SBHM) |
| spellingShingle | Hendradi Hardhienata Muhammad Ahyad Fasya Nabilah Husin Alatas Faridah Handayasari Agus Kartono Tony Sumaryada Muhammad D. Birowosuto Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model Surfaces nonlinear optics organic dyes second-harmonic generation (SHG) simplified bond hyperpolarizability model (SBHM) |
| title | Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model |
| title_full | Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model |
| title_fullStr | Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model |
| title_full_unstemmed | Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model |
| title_short | Nanoscale Organic Contaminant Detection at the Surface Using Nonlinear Bond Model |
| title_sort | nanoscale organic contaminant detection at the surface using nonlinear bond model |
| topic | nonlinear optics organic dyes second-harmonic generation (SHG) simplified bond hyperpolarizability model (SBHM) |
| url | https://www.mdpi.com/2571-9637/8/1/11 |
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