Molecular multipoles and (hyper)polarizabilities from the Buckingham expansion: revisited

Chen, Houxian; Liu, Meilin; Yan, Tianying

doi:10.1088/1572-9494/ab8a0d

Cited by 5 publications

(2 citation statements)

References 32 publications

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“…From the qualitative discussion, the external field will polarize the molecular dipoles, and this polarization will produce its field, which then contributes to the total field. [ 49 ] The abundant polar molecules in hydro/organogels lead to the enhanced tangential electric field, resulting in strong PL (Figure S17, Supporting Information), and the PL of ionogels can be directly deduced from their ionic conductivity. Further, the normalized PLD in the X‐band was calculated to verify its frequency dependence (Figure 4d,e).…”

Section: Resultsmentioning

confidence: 99%

Hydro/Organo/Ionogels: “Controllable” Electromagnetic Wave Absorbers

2022

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Demand for electromagnetic wave (EMW) absorbers continues to increase with technological advances in wearable electronics and military applications. In this study, a new strategy to overcome the drawbacks of current absorbers by employing the co‐contribution of functional polymer frameworks and liquids with strong EMW absorption properties is proposed. Strongly polar water, dimethyl sulfoxide/water mixtures, and highly conductive 1‐ethyl‐3‐methylimidazolium ethyl sulfate ([EMI][ES]) are immobilized in dielectrically inert polymer networks to form different classes of gels (hydrogels, organogels, and ionogels). These gels demonstrate a high correlation between their dielectric properties and polarity/ionic conductivity/non‐covalent interaction of immobilized liquids. Thus, the EMW absorption performances of the gels can be precisely tuned over a wide range due to the diversity and stability of the liquids. The prepared hydrogels show good shielding performance (shielding efficiency > 20 dB) due to the high dielectric constants, while organogels with moderate attenuation ability and impedance matching achieve full‐wave absorption in X‐band (8.2–12.4 GHz) at 2.5 ± 0.5 mm. The ionogels also offer a wide effective absorption bandwidth (10.79–16.38 GHz at 2.2 mm) via prominent ionic conduction loss. In short, this work provides a conceptually novel platform to develop high‐efficient, customizable, and low‐cost functional absorbers.

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Section: Resultsmentioning

confidence: 99%

Hydro/Organo/Ionogels: “Controllable” Electromagnetic Wave Absorbers

2022

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“…Table shows the principal components of the ab initio polarizabilities, calculated at the MP2/aug-cc-pVDZ level of theory, of EMIM + for the three configurations and that of NO 3 – at the optimized D 3h structure. For comparison, the ab initio polarizabilities of the global minimum of EMIM + and NO 3 – in Figure a,d are also calculated numerically , by the CCSD(T)/aug-cc-pVDZ level of theory, with details of calculation in the Appendix of the SI. It can be seen from Table that the polarizabilities of the selected configurations calculated by the MP2/aug-cc-pVDZ level of theory are in good agreement with the ones calculated by the CCSD(T)/aug-cc-pVDZ level of theory.…”

Section: Resultsmentioning

confidence: 99%

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

Liu

Yan

2022

J. Chem. Theory Comput.

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We propose a unified approach to fit simultaneously a set of atomic partial charges and polarizabilities of the polarizable model against the ab initio electrostatic potential (ESP) and polarizability. The polarizable model is represented with interactive atomic dipoles with distance-dependent attenuation. For the polarizable model employed in this study, the internal electric field on the polarization sites is fully turned on, and thus allows self-induced dipoles, which persist even for an isolated molecule/ ion. By such treatment, the contribution of ESP stems not only from the partial charges but also from the self-induced dipoles, and the atomic partial charges and polarizabilities can be fitted simultaneously against ESP in a unified manner. The fitting with 1-ethyl-3-methylimidazolium (EMIM + ) and nitrate (NO 3 − ), a prototypical organic cation and inorganic anion, respectively, that can form ionic liquid, demonstrates that allowance of the selfinduced dipoles gives much better fitness. Moreover, test on the total dipole of an EMIM + /NO 3 − ion pair shows that the agreement with the ab initio dipole is also much improved for the polarizable model, which highlights the importance of the polarization effects of ionic liquids.

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Nonlinear Optics Through the Field Tensor Formalism

Duboisset,

Boulanger,

Brasselet

et al. 2024

Laser & Photonics Reviews

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The “field tensor” is the tensor product of the electric fields of the interacting waves during a sum‐ or difference‐frequency generation nonlinear optical interaction. It is therefore a tensor describing light interacting with matter, the latter being characterized by the “electric susceptibility tensor.” The contracted product of these two tensors of equal rank gives the light‐matter interaction energy, whether or not propagation occurs. This notion having been explicitly or implicitly present from the early pioneering studies in nonlinear optics, its practical use has led to original developments in many highly topical theoretical or experimental situations, at the microscopic as well macroscopic level throughout a variety of coherent or non‐coherent processes. The aim of this review article is to rigorously explain the field tensor formalism in the context of tensor algebra and nonlinear optics in terms of a general time‐space multi‐convolutional development, using spherical tensors, with components expressed in the frame of a common basis set of irreducible tensors, or Cartesian tensors. A wide variety of media are considered, including biological tissues and their imaging, artificially engineered by various combinations of optical and static electric fields, with the two extremes of all‐optical and purely electric poling, and also bulk single crystals.

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Molecular multipoles and (hyper)polarizabilities from the Buckingham expansion: revisited

Cited by 5 publications

References 32 publications

Hydro/Organo/Ionogels: “Controllable” Electromagnetic Wave Absorbers

Hydro/Organo/Ionogels: “Controllable” Electromagnetic Wave Absorbers

A Unified Approach to Derive Atomic Partial Charges and Polarizabilities of Ionic Liquids

Nonlinear Optics Through the Field Tensor Formalism

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