Terahertz spectroscopy of Bisphenol “A”, “AF”, “S”, “E” and the interrelationship between their molecular vibrations

Sun, Yiwen; Lu, Xing-Xing; Du, Pengju; Xie, Pengfei; Ullah, Ramzan

doi:10.1016/j.saa.2018.09.051

“…95,96 However, many recent studies have used ab initio gas-phase simulations to assign experimental condensed phase terahertz spectra, with varying levels of apparent success. [37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55] It is important to note that in almost all of these cases the discussed 'agreement' with experiment is largely based upon the position of calculated vibrational transitions, with little focus placed upon the accuracy of the predicted mode-types -critical for gaining deeper insight into the way terahertz motions influence bulk material properties, for example. Therefore, this work aims to asses how gas-phase simulations reproduce terahertz spectra, as well as predicting the corresponding vibrational mode-types.…”

Section: Computational Assignment Of Terahertz Spectramentioning

confidence: 99%

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Banks¹,

burgess²,

Ruggiero

³

2020

Preprint

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Terahertz vibrational spectroscopy has emerged as a powerful spectroscopic technique, providing valuable information regarding long-range interactions -- and associated collective dynamics -- occurring in solids. However, the terahertz sciences are relatively nascent, and there have been significant advances over the last several decades that have profoundly influenced the interpretation and assignment of experimental terahertz spectra. Specifically, because there do not exist any functional group or material-specific terahertz transitions, it is not possible to interpret experimental spectra without additional analysis, specifically, computational simulations. Over the years simulations utilizing periodic boundary conditions have proven to be most successful for reproducing experimental terahertz dynamics, due to the ability of the calculations to accurately take long-range forces into account. On the other hand, there are numerous reports in the literature that utilize gas phase cluster geometries, to varying levels of apparent success. This perspective will provide a concise introduction into the terahertz sciences, specifically terahertz spectroscopy, followed by an evaluation of gas phase and periodic simulations for the assignment of crystalline terahertz spectra, highlighting potential pitfalls and good practice for future endeavors.

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“…29 However, due to the complexity and (assumed) increased computational cost of periodic boundary condition simulations, gas-phase calculations involving clusters of molecules have been employed in studies describing terahertz vibrations, with varying levels of apparent success. [37][38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55] It is important to note that, in general, such assessment is based solely on the position of the calculated transitions, with little focus on the actual motions involved or their accuracy. However, there is a lack of comparison in the literature between these methods, and therefore this work aims to assess how gas-phase simulations perform in regard to reproducing not only the experimental terahertz spectra, but also the prediction of the vibrational mode-types.…”

Section: Introductionmentioning

confidence: 99%

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Banks¹,

burgess²,

Ruggiero³

2020

Preprint

View full text Add to dashboard Cite

Terahertz vibrational spectroscopy has emerged as a powerful spectroscopic technique, providing valuable information regarding long-range interactions -- and associated collective dynamics -- occurring in solids. However, the terahertz sciences are relatively nascent, and there have been significant advances over the last several decades that have profoundly influenced the interpretation and assignment of experimental terahertz spectra. Specifically, because there do not exist any functional group or material-specific terahertz transitions, it is not possible to interpret experimental spectra without additional analysis, specifically, computational simulations. Over the years simulations utilizing periodic boundary conditions have proven to be most successful for reproducing experimental terahertz dynamics, due to the ability of the calculations to accurately take long-range forces into account. On the other hand, there are numerous reports in the literature that utilize gas phase cluster geometries, to varying levels of apparent success. This perspective will provide a concise introduction into the terahertz sciences, specifically terahertz spectroscopy, followed by an evaluation of gas phase and periodic simulations for the assignment of crystalline terahertz spectra, highlighting potential pitfalls and good practice for future endeavors.

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“…Importantly, metamaterials have facilitated the development of THz sensing due to good performances in label‐free detection and high sensitivity. [ 1–8 ] In addition, the remarkable characteristics of metamaterials in regulating amplitude, phase, polarization, and impedance allow terahertz metamaterial sensing to exhibit potential applications in biomedical and other fields. However, the majority of earlier studies (mainly conducted by physicists) focused on the structure topology optimization of metamaterials rather than on material selection.…”

Section: Fundamentalsmentioning

confidence: 99%

“…Terahertz metamaterial sensing (TMS) combines the essential characteristics of terahertz (THz) spectroscopy and metamaterials, in order to obtain better sensitivity (resonant frequency and the Q value of the resonant peak) for trace amounts to be detected. The research field of TMS has expanded rapidly, to the extent that it now touches many areas from fundamental science to real‐world applications, for instance, biomedicine, [ 1,2 ] food safety, [ 3,4 ] environmental monitoring, [ 5 ] industry and agriculture, [ 6 ] material characterization, [ 7 ] and safety inspection. [ 8 ] TMS is now recognized as an emerging technology.…”

Section: Introductionmentioning

confidence: 99%

Recent Advances in the Development of Materials for Terahertz Metamaterial Sensing

Shen

¹

,

Li

²

,

Shen

³

et al. 2021

Advanced Optical Materials

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Terahertz metamaterial sensing (TMS) is a new interdisciplinary technology. A TMS system employs terahertz waves as the pumping source, these then interact with the sample and carry the substance information, e.g., refractive index, absorption spectra. These properties are relevant to the molecular rotation and vibration states produced by a surface‐plasmon‐polariton‐like effect. TMS technology is usually characterized by large penetration depth and high sensitivity. Owing to these advantages, TMS may be used for ultratrace detection and consequently has a wide range of practical applications in biomedicine, food safety, environmental monitoring, industry and agriculture, material characterization, and safety inspection. Furthermore, TMS performance is determined not only by the structural topology of metamaterials, but also by their compositions and substrates. This paper reviews the essential fundamentals, relevant applications, and recent advances in TMS technology with a focus on the influence of material selection on TMS performance. This review is envisaged to be used as a key reference for developing TMS‐based functional devices with enhanced characteristics.

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Terahertz spectroscopy of Bisphenol “A”, “AF”, “S”, “E” and the interrelationship between their molecular vibrations

Cited by 18 publications

References 66 publications

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

The Necessity of Periodic Boundary Conditions for the Accurate Calculation of Crystalline Terahertz Spectra

Recent Advances in the Development of Materials for Terahertz Metamaterial Sensing

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