Modeling chemical reactions on surfaces: The roles of chemical bonding and van der Waals interactions

Su, Guirong; Yang, Shu-Ping; Jiang, Yingda; Li, Jingtai; Li, Shuang; Ren, Ji‐Chang; Liu, Wei

doi:10.1016/j.progsurf.2019.100561

Cited by 48 publications

(36 citation statements)

References 250 publications

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“…Hence, reducing the distance between the bacterium and the nanostructure would greatly improve the detection sensitivity of the SERS-active substrates. Both chemical bonding and manipulation through physical forces can be the right solutions [23,73]. Given that the nuclei of lipopolysaccharide molecules of bacteria are phosphate-and carboxylate-rich, the surface of the bacterial membrane is negatively charged.…”

Section: Lable-free Sers Detectionmentioning

confidence: 99%

In situ food-borne pathogen sensors in a nanoconfined space by surface enhanced Raman scattering

Ying

2021

Microchim Acta

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The incidence of disease arising from food-borne pathogens is increasing continuously and has become a global public health problem. Rapid and accurate identification of food-borne pathogens is essential for adopting disease intervention strategies and controlling the spread of epidemics. Surface-enhanced Raman spectroscopy (SERS) has attracted increasing interest due to the attractive features including simplicity, rapid measurement, and high sensitivity. It can be used for rapid in situ sensing of single and multicomponent samples within the nanostructure-based confined space by providing molecular fingerprint information and has been demonstrated to be an effective detection strategy for pathogens. This article aims to review the application of SERS to the rapid sensing of food-borne pathogens in food matrices. The mechanisms and advantages of SERS, and detection strategies are briefly discussed. The latest progress on the use of SERS for rapid detection of food-borne bacteria and viruses is considered, including both the labeled and label-free detection strategies. In closing, according to the current situation regarding detection of food-borne pathogens, the review highlights the challenges faced by SERS and the prospects for new applications in food safety.

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Section: Lable-free Sers Detectionmentioning

confidence: 99%

In situ food-borne pathogen sensors in a nanoconfined space by surface enhanced Raman scattering

Ying

2021

Microchim Acta

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“…Right panel: Adsorption energy ( x axis) as a function of the adsorption height d ( y axis) and simulated STM images for tetrachloropyrazine (C 4 N 2 Cl 4 ) on Pt(111) at the physisorbed and chemisorbed states. (Adapted with permission from References 41, 153, and 78. Copyright 2019 Elsevier; Copyright 2012 American Physical Society; Copyright 2013 Springer Nature)…”

Section: Molecular Switches Based On Benzene Derivativesmentioning

confidence: 99%

“…), the coupling between the molecule and metallic electrode can be effectively tailored. 41,166 Further corresponding progresses would pave the way to achieve a robust molecular switch with suitable adsorption energy and switching barrier, and contributes to non-volatile data storage. The response time for a molecular switch varies significantly with the corresponding switching mechanism.…”

Section: Summary and Perspectivementioning

confidence: 99%

“…However, the coupling at the hybrid interface is (very) complicated, which involves covalent bonds, van der Waals (vdW) forces, Pauli repulsive forces, hydrogen bonds, and charge transfer. 41,42 As such, it remains a major challenge to provide the detailed interfacial information solely from experiments. Alternatively, with the rapid development of computational methods and computational facilities, novel DFT-based methods have played more and more import role in the design of molecular switches.…”

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confidence: 99%

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One molecule, two states: Single molecular switch on metallic electrodes

Liu

Yang

et al. 2020

WIREs Comput Mol Sci

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The state‐of‐the‐art density functional theory (DFT) has become an essential tool for the investigation and development of molecular electronics at the electronic and atomic level. In this review paper, we show several typical examples to demonstrate that the DFT approaches, combined with nonequilibrium Green's function method, are able to design many prominent molecular switches—the most fundamental component in molecular electronics that can be utilized in information storage and logic gates. We mainly review the progress and important features of four remarkable switches with distinct transition mechanisms: (a) azobenzene‐like switches based on the cis–trans isomerization; (b) diarylethene‐like switches based on open‐closed transition; (c) porphyrin‐like switches based on tautomerizations; and (d) benzene‐like switches based on the physisorbed state and chemisorbed state. Special attentions have been paid on the molecular configuration, switching mechanism, and the role of van der Waals forces between the molecules and the metallic electrodes. We also summarize the avenues to effectively tailor the bistability, reversibility, and transport properties of these systems. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory

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“…These are the van der Waals (vdW) and Electrical Double Layer (EDL) interactions [ 13 ]. There are numerous publications focusing on the van der Waals (vdW) interaction [ 14 , 15 , 16 , 17 , 18 ]. The van der Waals (vdW) interactions between a colloidal particle and a solid surface as a function of separation distance is important in studying the flow of colloidal emulsions through porous media or fibre filters [ 19 , 20 , 21 ].…”

Section: Introductionmentioning

confidence: 99%

Modeling of the Van Der Waals Forces during the Adhesion of Capsule-Shaped Bacteria to Flat Surfaces

et al. 2021

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A novel model is developed to evaluate the van der Waals (vdW) interactions between a capsule shaped bacterium (P. putida) and flat minerals plates in different approach profiles: Vertically and horizontally. A comparison of the approaches to the well-developed spherical particle to mineral surface (semi-infinite wall and spherical) approach has been made in this investigation. The van der Waals (vdW) interaction potentials for a capsule-shaped bacterium are found using Hamaker’s microscopic approach of sphere to plate and cylinder to plate either vertically or horizontally to the flat surface. The numerical results show that a horizontal orientated capsule shaped bacterium to mineral surface interaction was more attractive compared to a capsule shaped bacterium approaching vertically. The orientation of the bacterial approaching a surface as well as the type and topology of the mineral influence the adhesion of a bacteria to that surface. Furthermore, the density difference among each type of bacteria shape (capsule, cylinder, and sphere) require different amounts of energy to adhere to hematite and quartz surfaces.

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Modeling chemical reactions on surfaces: The roles of chemical bonding and van der Waals interactions

Cited by 48 publications

References 250 publications

In situ food-borne pathogen sensors in a nanoconfined space by surface enhanced Raman scattering

In situ food-borne pathogen sensors in a nanoconfined space by surface enhanced Raman scattering

One molecule, two states: Single molecular switch on metallic electrodes

Modeling of the Van Der Waals Forces during the Adhesion of Capsule-Shaped Bacteria to Flat Surfaces

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