Dipole Moment Research Articles

CO2 inside sI clathrate-like cages: Automated construction of neural network/machine learned guest-host potential and quantum spectra computations.

We present new results on the underlying guest-host interactions and spectral characterization of a CO2 molecule confined in the cages of the sI clathrate hydrate. Such types of porous solids raise computational challenges, as they are of practical interest as gas storage/capture materials. Accordingly, we have directed our efforts toward addressing their modeling in a proper manner, ensuring the quality of the input data and the efficiency of the computational approaches. The computational procedure for spectral simulations, within the multi-configurational time-dependent Hartree framework, involves the development of a fully coupled Hamiltonian, including an exact kinetic energy operator and a many-body representation of the potential, along with dipole moment surfaces, both obtained through neural network machine learning techniques. The resulting models were automatically trained and tested on extensive datasets generated by PW86PBE-XDM calculations, following the outcome of previous benchmark studies. Our simulations enable us to explore various aspects of the quantized dynamics upon confinement of CO2@D/T, such as constrained rotational-translational quantum motions and the averaged position/orientation of the CO2 guest in comparison to the experimental data available. Particularly notable are the distinct energy patterns observed in the computed spectra for the confined CO2 in the D and T cages, with a considerably high rotational-translational coupling in the CO2@T case. Leveraging reliable computations has proved instrumental, highlighting the sensitivity of the spectral features to the shape and strength of the potential interactions, with the explicit description of many-body contributions being significant.

Engineering of asymmetric A1-D1-A2-D2-A1 type non-fullerene acceptors of 4T2CSi–4F derivatives to enhance photovoltaic properties: A DFT study

Designing efficient, non-fused ring-based organic solar cells (OSCs) with high open circuit voltage is a significant challenge. The present research proposes seven novel moieties generated from an existing 4T2CSi–4F (R) asymmetric molecule to increase efficiency. The density functional theory (DFT) was used to examine several essential characteristics like optical, electronic, and efficiency-related properties of molecules. It is revealed that newly presented molecules have superior features that are required to manufacture efficient organic solar cells. They exhibit a lower band gap between 2.05 and 2.34 eV and have a planar shape. Six moieties exhibit lower excitation energy values in the gas and chloroform phases, and five moieties have more excellent dipole moments than the R molecule. UA1 and UA2 show remarkable enhancement in the optoelectronic properties, exhibiting the greater λmax at 773 nm and a smaller excitation energy of 1.60 eV. All the newly presented molecules have lower ionization potential and reorganization energies of the electron. The open circuit voltage (Voc) of five newly designed molecules is greater, varying from 1.40 to 1.55 eV, than R (Voc = 1.38 eV). Furthermore, the newly designed molecules, except UA1 and UA2, show more excellent fill factor (FF) than the R molecule. This significant increase in efficiency-associated metrics (FF and Voc) suggests that these molecules may be effectively implemented to manufacture an upgraded version of OSCs.

Solvent Effects on the Absorption and Emission Spectra of the [5-amino-1-bromoindolizin-3-yl](4-bromophenyl)methanone Molecule.

The effects of solvent on the absorption and emission spectra and dipole moments of the 5ABBM have been extensively studied in a series of solvents. The dipole moments in the excited state are observed to be greater than those in the ground-state in all the solvents studied for the chosen molecule. The dipole moment increase in the excited singlet state ranges from 2.42 to 24.14 D. The experimentally calculated ground state and excited state dipole moments were determined using the solvatochromatic shifts in the absorption and emission spectra as a function of dielectric constant (ɛ) and refractive index (n). These data are used to estimate the excited-state dipole moment using the experimentally determined ground-state dipole moment. A series of fifteen different organic solvents (toluene, methanol, n-butyl alcohol, ethyl acetate, DMS, acetonitrile, benzene, isopropyl alcohol, water, DMF, DCM, DIO, THF, ethanol, and octanol) were investigated at constant dye concentrations. Small changes in the fluorescence spectrum were observed for the different solvents; the highest fluorescence intensity was observed for DMS, and the lowest was observed for water. The Stokes shift in different solvents was studied for the 5ABBM molecule. This results in molecule being more polar in the excited state than in the ground state for the solvents used. The ground state dipole moments, HOMO-LUMO, and molecular electrostatic potential maps were also computed via ab initio calculations and evaluated via Gaussian 09W software.

Solvent effects and Raman enhancement during the adsorption of atrazine on pristine Ag, Au, Cu and mixed clusters

Investigation of the adsorption properties of a herbicide, atrazine (6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine) (CPD) with Ag, Au, Cu and their mixed clusters are presented using density functional theory (DFT) analysis. With metal clusters, it is found that CPD forms stable clusters, the drug-cluster complexation energy is maximum in CPD-Au2Cu (−38.69 and −45.79 kcal/mol) in vacuum and aqueous phase in comparison with other clusters. Dipole moment of the CPD-metal systems is higher than that of CPD. Clustering of CPD with metal cages enhances the Raman signals due to surface enhanced Raman scattering (SERS) activity. The exothermic processes and fluctuations in entropy during the processes were altered for all clusters as a result of CPD adsorption to the cages, indicating a change to a more ordered structure. Wavefunction based analysis indicated that there are significant non-covalent interactions (NCIs) between the system and the metal clusters.

Stable solvatochromic light-emitting diodes and their potential for color temperature adjustment of white LEDs

A viable technology for liquid phosphor-based light-emitting diodes (LEDs) with emission color tuneability is described. These devices are based on Tris(bipyridine)ruthenium(II) chloride but can be constructed from other similar metal coordination charge transfer complexes. The Frank-Condon excited state generated upon the absorption of blue (450 nm) pump photons has a large electric dipole moment due to intramolecular metal-to-ligand charge transfer from the ruthenium atom to one specific bipyridyl ligand. Polar solvents respond to the dipole field creating a solvatochromic shift that is solvent dependent. The devices were fully sealed in either a long path length or a short path length configuration. The latter encapsulating the luminescing medium in hollow silica spheres that can be easily applied like a slurry on top of InGaN/GaN LED dies. The devices were optically, thermally and environmentally stable. Also discussed is the possibility of using solvatochromic emitters for achieving color temperature tuneability in white LEDs.

Dipole Moments Regulation of Biphosphonic Acid Molecules for Self-assembled Monolayers Boosts the Efficiency of Organic Solar Cells Exceeding 19.7.

PSS has been widely used as a hole extraction layer (HEL) in organic solar cells (OSCs). However, their acidic nature can potentially corrode the indium tin oxide (ITO) electrode over time, leading to adverse effects on the longevity of the OSCs. Herein, we have developed a class of biphosphonic acid molecules with tunable dipole moments for self-assembled monolayers (SAMs), namely, 3-BPIC(i), 3-BPIC, and 3-BPIC-F, which exhibit an increasing dipole moment in sequence. Compared to centrosymmetric 3-BPIC(i), the axisymmetric 3-BPIC and 3-BPIC-F exhibit higher adsorption energies (Eads) with ITO, shorter interface spacing, more uniform coverage on ITO surface, and better interfacial compatibility with the active layer. Thanks to the incorporation of fluorine atoms, 3-BPIC-F exhibits a deeper highest occupied molecular orbital (HOMO) energy level and a larger dipole moment compared to 3-BPIC, resulting in an enlarged work function (WF) for the ITO/3-BPIC-F substrate. These advantages of 3-BPIC-F could not only improve hole extraction within the device but also lower the interfacial impedance and reduce nonradiative recombination at the interface. As a result, the OSCs using SAM based on 3-BPIC-F obtained a record high efficiency of 19.71%, which is higher than that achieved from the cells based on 3-BPIC(i) (13.54%) and 3-BPIC (19.34%). Importantly, 3-BPIC-F-based OSCs exhibit significantly enhanced stability compared to that utilizing PEDOT:PSS as HEL. Our work offers guidance for the future design of functional molecules for SAMs to realize even higher performance in organic solar cells.

Exciton Delocalization and Polarizability in Perylenetetracarboxylic Diimide Probed Using Electroabsorption and Fluorescence Spectroscopies.

Perylenetetracarboxylic diimide (PTCDI) is an n-type organic semiconductor molecule that has been widely utilized in numerous applications such as photocatalysis and field-effect transistors. Polarizability and dipole moment, which are inherent properties of molecules, are important parameters that determine their responses to external electric and optical fields, physical properties, and reactivity. These parameters are fundamentally important for the design of innovative materials. In this study, the effects of external electric fields on absorption and fluorescence spectra were investigated to obtain the PTCDI parameters. The PTCDI substituted by an octyl group (N,N'-Dioctyl-3,4,9,10-perylenedicarboximide) dispersed in a polymethyl methacrylate (PMMA) matrix was studied in this work. The features of vibronic progression in the absorption spectrum were analogous to those observed in solution. The red shift of the absorption band caused by the Stark effect was mainly observed in the presence of an external electric field. Changes in parameters such as the dipole moment and polarizability between the ground and the Franck-Condon excited states of the PTCDI monomer were determined. The fluorescence spectrum shows a contribution from a broad fluorescence band at wavelengths longer than the monomer fluorescence band. This broad fluorescence is ascribed to the excimer-like fluorescence of PTCDI. The effects of the electric field on the fluorescence spectrum, known as the Stark fluorescence or electrofluorescence spectrum, were measured. Fluorescence quenching is observed in the presence of an external electric field. The change in the polarizability of the monomer fluorescence band is in good agreement with that of the electroabsorption spectrum. A larger change in the polarizability was observed for the excimer-like fluorescence band than that for the monomer band. This result is consistent with exciton delocalization between PTCDI molecules in the excimer-like state.

Experimental and computational study on antioxidant activity and molecular properties of novel ferrocenyl Schiff bases

In this study, antioxidant and molecular properties of some important novel ferrocenyl Schiff bases were studied. The 4-Ferrocenyl aniline synthetic pathway was chosen as the general procedure for the synthesis of Schiff bases. Two experimental techniques, UV–Visible spectroscopy and cyclic voltammetry, and one theoretical DFT method was employed to find out their antioxidant activity and molecular properties of some novel ferrocenyl Schiff bases and compared it with standard antioxidant (Ascorbic acid). Maximum wavelength, extinction coefficient, IC30 and IC50 were estimated by using UV–Visible spectroscopy. For theoretical investigations, computational Amsterdam density function software was employed to study the molecular properties and reaction parameters based on density functional theory calculations. The cyclic voltammetry (CV) measurements in electrochemical experiments were done at room temperature while diffusion coefficient was estimated by using CV graphs. UV–Vis spectra of these compounds exhibited similar peaks with greater intensity ranges from 312 nm to 314 nm and smaller intensity ranges 471 nm to 473 nm which occurred because of the only substituent R (naphthoxy, phenoxy and phenoxy) in these compounds. Registered Amsterdam density function was utilized to determine the optimized structure, FTIR spectra, UV–Visible spectra, HOMO, LUMO, dipole moment, ionization potential, electron affinity, band gap, hardness, chemical potential and electrophility index. The overall electrode processes were found to be diffusion controlled and the novel compounds showed appreciable antioxidant activities.

Biphenyls embedded Schiff base-bis esters: self-assembling behaviour, impact of additional aromatic ring and ester linkage and their DFT investigations

ABSTRACT In the present investigation, two series of biphenyl embedded Schiff base-bis esters alkyl-(E)-4-(((4’-(decyloxy)-[1,1’-biphenyl]-4-yl)methylene)amino)-benzoate, BPK-(2–18) and alkyl-(E)-4-(((4’-((4-(decyloxy)benzoyl)oxy)-[1,1’-biphenyl]-4-yl)-methylene)amino)benzoate, BPEK-(8–18) containing either terminal alkoxy biphenyl core or central biphenyl core have been synthesised and studied for their self-assembling behaviour. The compounds of both series demonstrated enantiotropic liquid crystal properties, displaying typical calamitic mesophases (Smectic A (SmA), Smectic C (SmC)) across a broad temperature range and with high thermal stability. The bimorphic behaviour of new molecules has been investigated by VT-XRD analysis. The density function theory has been done to illustrate the experimental results of the mesomorphic properties of the studied compounds. Several parameters have been calculated such as molecular geometry, dipole moment, polarisability, aspect ratio, etc. The results showed that more planar compounds will attain more packed structures leading to the formation of more ordered smectic phases.

Understanding the cavity Born-Oppenheimer approximation.

Experiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reactivity. Theoretical studies toward the origin of this exciting observation can roughly be divided into two categories, with studies based on Hamiltonians that simply couple a molecule to a cavity mode via its ground-state dipole moment on the one hand, and on the other hand ab initio calculations that self-consistently include the effect of the cavity mode on the electronic ground state within the cavity Born-Oppenheimer (CBO) approximation; these approaches are not equivalent. The CBO approach is more rigorous, but unfortunately it requires the rewriting of electronic-structure code, and its results may sometimes be hard to physically interpret. In this work, we exploit the relation between the two approaches and demonstrate on a real molecule (hydrogen fluoride) that for realistic coupling strengths, we can recover CBO energies and spectra to high accuracy using only out-of-cavity quantities from standard electronic-structure calculations. In doing so, we discover what thephysical effects underlying the CBO results are. Our methodology can aid in incorporating more possibly important features in models, play a pivotal role in demystifying CBO results, and provide a practical and efficient alternative to full CBO calculations.

Effects of electrical stimulation on carbon sequestration of photosynthetic bacteria: Response of the photosynthetic unit to electrical stimulation

Bioelectrochemical systems have been used to enhance the carbon sequestration of photosynthetic bacteria (PSB), but it is unclear whether the electrical stimulation affects the structure of membrane proteins involved in photochemical activity. In this study, the rate of CO2 fixation in the photosynthetic bacteria R. palustris increased with electrical stimulation, and the enhancement partly remained even after the power off. The CO2 fixation rate in electrical-stimulated PSB was 10% higher than in non-stimulated PSB, and the activity of the CO2 fixation enzyme Rubisco was 16% higher. This resulted from the improved light utilization efficiency of the photosynthetic units in R. palustris after electrical stimulation, particularly due to the enhancement of the primary reaction mediated by the light capture protein RC-LH1. The molar extinction coefficient of the light capture protein RC-LH1 increased from 3301 cm−1 mM−1 to 3733 cm−1 mM−1, and the maximum rate of the primary reaction increased from 6.88 × 10−3 e−RC−1s−1 to 8.66 × 10−3 e−RC−1s−1. Circular dichroism spectroscopy and Fourier transform infrared spectroscopy indicated that the electrical stimulation increased the dipole moment of the α-helix in RC-LH1 to facilitate the quinone transport in the primary reaction. Nuclear magnetic resonance spectroscopy revealed that the electrical stimulation increased the formation of hydrogen bonds in bacteriochlorophyll a for electron transition. This study investigated the response of photosynthetic bacteria to electrical stimulation, providing a distinct outlook on the electrochemical regulation of photosynthesis for carbon capture.

Algebraic quantification of the contribution of active regions to the Sun’s dipole moment: applications to century-scale polar field estimates and solar cycle forecasting

ABSTRACT The solar cycle is generated by a magnetohydrodynamic dynamo mechanism which involves the induction and recycling of the toroidal and poloidal components of the Sun’s magnetic field. Recent observations indicate that the Babcock–Leighton (BL) mechanism – mediated via the emergence and evolution of tilted bipolar active regions – is the primary contributor to the Sun’s large-scale dipolar field. Surface flux transport models and dynamo models have been employed to simulate this mechanism, which also allows for physics-based solar cycle forecasts. Recently, an alternative analytic method has been proposed to quantify the contribution of individual active regions to the Sun’s dipole moment (DM). Utilizing solar cycle observations spanning a century, here, we test the efficacy of this algebraic approach. Our results demonstrate that the algebraic quantification approach is reasonably successful in estimating DMs at solar minima over the past century – providing a verification of the BL mechanism as the primary contributor to the Sun’s dipole field variations. We highlight that this algebraic methodology serves as an independent approach for estimating DMs at the minima of solar cycles, relying on characteristics of bipolar solar active regions. We also show how this method may be utilized for solar cycle predictions; our estimate of the Sun’s dipole field at the end of cycle 24 using this approach indicates that solar cycle 25 would be a moderately weak cycle, ranging between solar cycle 20 and cycle 24.

Molecularly Tunable Heterostructured Co-Polymers Containing Electron-Deficient and -Rich Moieties for Visible-Light and Sacrificial-Agent-Free H2O2 Photosynthesis.

As an alternative to hydrogen peroxide (H2O2) production by complex anthraquinone oxidation process, photosynthesis of H2O2 from water and oxygen without sacrificial agents is highly demanded. Herein, a covalently connected molecular heterostructure is synthesized via sequential C-H arylation and Knoevenagel polymerization reactions for visible-light and sacrificial-agent-free H2O2 synthesis. The subsequent copolymerization of the electron-deficient benzodithiophene-4,8-dione (BTD) and the electron-rich biphenyl (B) and p-phenylenediacetonitrile (CN) not only expands the π-conjugated domain but also increases the molecular dipole moment, which largely promotes the separation and transfer of the photoinduced charge carriers. The optimal heterostructured BTDB-CN0.2 manifested an impressive photocatalytic H2O2 production rate of 1920 μmol g-1 h-1, which is 2.2 and 11.6 times that of BTDB and BTDCN. As revealed by the femtosecond transient absorption (fs-TA) and theoretical calculations, the linkage serves as a channel for the rapid transfer of photogenerated charge carriers, enhancing the photocatalytic efficiency. Further, in situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) uncovers that the oxygen reduction reaction occurs through the step one-electron pathway and the mutual conversion between C=O and C-OH with the anchoring of H+ during the catalysis favored the formation of H2O2. This work provides a novel perspective for the design of efficient organic photocatalysts.

Synthesis, characterization and color-purity near-infrared (NIR; λem = 780 nm) phosphorescence of one C1-symmetric [Ir(C^N)2(N^O)]-bis-heteroleptic Ir(III)-complex

In sharp contrast to the success of Ir(III)-complex-based visible-phosphors, the molecular design of their efficient NIR-emissive counter-parts, as constrained by the so-called “energy gap law”, is distinctively difficult. Especially, it remains a great challenge to develop new Ir(III)-complex-based phosphors with both efficient and color-purity NIR-emission. Herein, based on the molecular design of [Ir(dpbq)2(L)], the highly conjugated HC^N-main ligand Hdpbq renders the desirable color-purity NIR-phosphorescence (λPL = 780 nm), and the electron-rich while N^OH-ancillary HL is beneficial to augmented 3MLCT effect and large transition dipole moment (TDM). Accordingly, its color-purity NIR-phosphorescent efficiency (ΦPL = 3.9 %) is significantly higher than those (ΦPL = 1.9–2.5 %) of the [Ir(dpbq)2(O^O)]-analogue.

Spatially resolved work-function manipulation of azobenzene-functionalized self-assembled monolayers by optical stimulation

Strongly differing static dipole moments of the trans and cis isomers of photochromic azobenzene allow for optical switching of the work function of azobenzene-functionalized self-assembled monolayers (SAMs). We apply these properties in a fundamental experiment to manipulate the area size of the switched SAM. Azobenzene molecules were excited by ultraviolet laser illumination, and the transient isomerization profile of the SAM was spatially resolved recording photoemission electron microscopy images. Thereby, we demonstrate the spatial tuning of the SAM's work function and discuss the role of the laser spot profile in generating sharp edges or gradual changes of the work function.

Determining Excited-State Absorption Properties of a Quinoid Flavin by Polarization-Resolved Transient Spectroscopy.

As important naturally occurring chromophores, photophysical/chemical properties of quinoid flavins have been extensively studied both experimentally and theoretically. However, little is known about the transition dipole moment (TDM) orientation of excited-state absorption transitions of these important compounds. This aspect is of high interest in the fields of photocatalysis and quantum control studies. In this work, we employ polarization-associated spectra (PAS) to study the excited-state absorption transitions and the underlying TDM directions of a standard quinoid flavin compound. As compared to transient absorption anisotropy (TAA), an analysis based on PAS not only avoids diverging signals but also retrieves the relative angle for ESA transitions with respect to known TDM directions. Quantum chemical calculations of excited-state properties lead to good agreement with TA signals measured in magic angle configuration. Only when comparing experiment and theory for TAA spectra and PAS, do we find deviations when and only when the S0 → S1 of flavin is used as a reference. We attribute this to the vibronic coupling of this transition to a dark state. This effect is only observed in the employed polarization-controlled spectroscopy and would have gone unnoticed in conventional TA.

Characteristic Curves of Polar Fluids: (I) The Two-Center Lennard–Jones Plus Dipole Fluid

Brown’s characteristic curves of polar fluids were studied using molecular simulation and molecular-based equation of state. The focus was on elucidating the influence of dipole interactions and the molecule elongation on the characteristic curves. This was studied using the symmetric two-center Lennard–Jones plus point dipole (2CLJD) model fluid class. This model class has two parameters (using Lennard–Jones reduced units), namely the elongation and the dipole moment. These parameters were varied in the range relevant for real substance models that are based on the 2CLJD model class. In total, 43 model fluids were studied. Interestingly, the elongation is found to have a stronger influence on the characteristic curves compared to the dipole moment. Most importantly, the characteristic curve results for the 2CLJD fluid are fully conform with Brown’s postulates (which were originally derived for simple spherical dispersive fluids). The independent predictions from the computer experiments and the theory are found to be in reasonable agreement. From the molecular simulation results, an empirical correlation for the characteristic curves of the 2CLJD model as a function of the model parameters was developed and also applied for modeling real substances. Additionally, the intersection points of the Charles and Boyle curve with the vapor-liquid equilibrium binodal and spinodal, respectively, were studied.

Triazoles in Medicinal Chemistry: Physicochemical Properties, Bioisosterism, and Application.

Triazole demonstrates distinctive physicochemical properties, characterized by weak basicity, various dipole moments, and significant dual hydrogen bond acceptor and donor capabilities. These features are poised to play a pivotal role in drug-target interactions. The inherent polarity of triazole contributes to its lower logP, suggesting the potential improvement in water solubility. The metabolic stability of triazole adds additional value to drug discovery. Moreover, the metal-binding capacity of the nitrogen atom lone pair electrons of triazole has broad applications in the development of metal chelators and antifungal agents. This Perspective aims to underscore the unique physicochemical attributes of triazole and its application. A comparative analysis involving triazole isomers and other heterocycles provides guiding insights for the subsequent design of triazoles, with the hope of offering valuable considerations for designing other heterocycles in medicinal chemistry.

Supersymmetry Via EDM (Electric Dipole Moment)

The article begins by mentioning the accepted correlation between Albert Einstein’s relativistic equations, as well as James Clerk Maxwell’s electromagnetic waves, with the Prandtl-Glauert equations for fluid flow. This equation-free mention nevertheless ends with 180° ΔO = + => - (180 Degree Change in Orientation Equals Positive Becomes Negative). Of course, it also means negative can become positive: 180° ΔO = - => +. Using this article’s new equations, the Electric Dipole Moment is introduced and the charges of the quarks composing a neutron are transformed. EDM’s undetectability is explained from the perspective of a hypothetical someone who doesn’t accept the Big Bang but believes the universe is literally infinite and eternal. Then quantum spin of matter particles is discussed, and extended to astronomy’s black holes, in terms of photons and gravitons not being elementary force-carrying particles but being in possession of EDM. The photon-graviton interaction producing quantum spin is proposed as electromagnetic and gravitational vectors in a figure that might be called “Vector-Tensor-Scalar Geometry”, as well as being related to quaternions plus the Higgs boson and field. Then the article returns to black holes, showing how the inability of light to escape them leads to a 4-dimensional space-time: via binary digits or base 2 mathematics, Mobius bands, figure-8 Klein bottles, and Wick rotation. The electric potential of photons and gravitons is then interpreted not strictly as a neutron-identical Electric Dipole Moment but as a vast array of pulses sharing similarities with modern computers and electronics – the binary digits of the previous sentence. As a consequence of the electric force-carriers bringing them into existence, particles of matter and antimatter are symmetrical with bosons in the sense that every boson or fermion is, at its most fundamental level, composed of binary digits. Imaginary numbers are essential to quantum mechanics, and this article connects the imaginary numbers of Wick rotation to the nature of time. Therefore, the words here are not painting a classical picture of space-time. The 1’s and 0’s of binary digits are compatible with quantum mechanics and may be referred to as the Hidden Variables which Einstein advocated to complete quantum physics, and to give its calculations an exactness which would bring a hidden order to its chaotic randomness and superficial uncertainty. If the universe can be quantized and viewed as comprised of infinitesimal ones and zeros, how could it not obey quantum physics? And if those ones and zeros are all ultimately connected by Quantum Gravity, waves and particles could never be separated but wave-particle duality would rule. To finish, many thanks to Albert Einstein for laying the foundations of this article 105 years ago when he published a paper titled “Do gravitational fields play an essential role in the structure of elementary particles?” Immediately before submission for publication, a few topics were added to this article - dark matter, precession, the Hodge conjecture, and the Riemann hypothesis.

Exposure of polyethylene microplastics affects sulfur migration and transformation in anaerobic system

Polyethylene (PE) microplastic, which is detected in various environmental media worldwide, also inevitably enters wastewater treatment plants, which may have an impact on anaerobic processes in wastewater treatment. In this work, the effect of PE microplastics on anaerobic sulfur transformation was explored. Experimental results showed that PE microplastics addition at 0.1%− 0.5% w/w promoted H2S production by 14.8%−27.4%. PE microplastics enhanced the release of soluble organic sulfur and inorganic sulfate, and promoted the bioprocesses of organosulfur compounds hydrolysis and sulfate reduction. Mechanism analysis showed that PE microplastics increased the content of electroactive components (e.g., protein and humic acids) contained in extracellular polymeric substances (EPS). In particular, PE microplastics increased the proportion and the dipole moment of α-helix, an important component involved in electron transfer contained in extracelluar protein, which provided more electron transfer sites and promoted the α-helix mediated electron transfer. These enhanced the direct electron transfer ability of EPSs, which might explain why PE microplastics facilitated the bioprocesses of organosulfur compounds hydrolysis and sulfate reduction. Correspondingly, metagenomic analysis revealed that PE microplastics increased the relative abundance of S2- producers (e.g., Desulfobacula and Desulfonema) and the relative abundance of functional genes involved in anaerobic sulfur transformation (e.g., PepD and cysD), which were beneficial to H2S production in anaerobic system.