Theoretical assessment of the adsorption mechanism of carvone enantiomers on cow btOR1A1: New microscopic interpretations.

In this study, the olfactory threshold concentration was introduced in the statistical physics approach to provide fruitful and deep discussions. Indeed, a modified mono-layer mono-energy model established using statistical physics theory was successfully used to theoretically study the adsorption involved in the olfactory response of (R)-(-)-carvone and (S)-(+)-carvone key food odorants (KFOs) on cow (Bos taurus) olfactory receptor btOR1A1 through the analysis of the different model physicochemical parameters. Thus, stereographic results indicated that the two carvone enantiomers were non-parallelly docked on btOR1A1 binding sites during the adsorption process since the different values of n were superior to 1.

Microscopic and macroscopic analysis of hexavalent chromium adsorption on polypyrrole-polyaniline@rice husk ash adsorbent using statistical physics modeling.

This paper contributed with new findings to understand and characterize a heavy metal adsorption on a composite adsorbent. The synthesized polypyrrole-polyaniline@rice husk ash (PPY-PANI@RHA) was prepared and used as an adsorbent for the removal of hexavalent chromium Cr(VI). The adsorption isotherms of Cr(VI) ions on PPY-PANI@RHA were experimentally determined at pH 2, and at different adsorption temperatures (293, 303, and 313 K).

Evaluation and analysis of the adsorption mechanism of three emerging pharmaceutical pollutants on a phosphorised carbon-based adsorbent: Application of advanced analytical models to overcome the limitation of classical models.

The double layer adsorption of sulfamethoxazole, ketoprofen and carbamazepine on a phosphorus carbon-based adsorbent was analyzed using statistical physics models. The objective of this research was to provide a physicochemical analysis of the adsorption mechanism of these organic compounds via the calculation of both steric and energetic parameters. Results showed that the adsorption mechanism of these pharmaceuticals was multimolecular where the presence of molecular aggregates (mainly dimers) could be expected in the aqueous solution.

Investigation of olfactory perception by a putative adsorption process of sotolone and abhexone on human olfactory receptor OR8D1: Statistical physics modeling and molecular docking.

In the present paper, a double layer advanced model was used to investigate the adsorption process putatively involved in the olfactory perception of sotolone and abhexone molecules on the human olfactory receptor OR8D1. The number of adsorbed molecules or the fraction of adsorbed molecule per site, n, informed that the two odorants molecules are docked on OR8D1 binding sites with mixed parallel and nonparallel anchorages. Furthermore, the estimated molar adsorption energy (-ΔE and -ΔE) were inferior to 40 kJ/mol for the two adsorption systems, which confirmed the physical nature and the exothermic character of the adsorption process.

Quantitative investigations of Zebrafish olfactory receptor ORA1 responsiveness to three pheromones: Microscopic and macroscopic characterizations via an advanced statistical physics treatment.

In this work, an adsorption phenomenon putatively involved in the olfactory sense of phenylacetic acid, 4-chlorophenylacetic acid, and 4-methoxyphenylacetic acid pheromones in the Zebrafish olfactory receptor ORA1 was a helpful mechanism in interpreting and characterizing the olfaction process at a molecular level. Hence, the experimental dose-olfactory response curves were fitted by applying the one-layer adsorption model with a single energy (1LM1E). On one hand, the different parameters introduced in the selected model were used to microscopically study the three olfactory systems.

Correction: Enhanced electrocaloric effect, energy storage density and pyroelectric response from a domain-engineered lead-free BaTiSnZrO ferroelectric ceramic.

[This corrects the article DOI: 10.1039/D2RA04914G.].

Adsorption of antibiotics by bentonite-chitosan composite: Phenomenological modeling and physical investigation of the adsorption process.

The increased use of antibiotics worldwide turned into a serious preoccupation due to their environmental and health impacts. Since the majority of antibiotic residuals are hardly eliminated from wastewater, based on usual methods, other treatments receive considerable attention. Adsorption is known as the most effective method of the treatment of antibiotics.

Modeling by statistical physics and interpretation of the olfactory process of the two enantiomers 3-mercapto-2-methylbutan-1-ol and 3-mercapto-2-methylpentan-1-ol on the OR2M3 human olfactory receptor.

In the present paper, a putative adsorption process of two odorants thiols (3-mercapto-2-methylbutan-1-ol and 3-mercapto-2-methylpentan-1-ol) on the human olfactory receptor OR2M3 has been investigated via advanced models developed by a grand canonical formalism of statistical physics. For the two olfactory systems, a monolayer model with two types of energy (ML2E) has been selected to correlate with the experimental data. The physicochemical analysis of the statistical physics modeling results showed that the adsorption system of the two odorants was multimolecular.

Elimination of aspirin and paracetamol from aqueous media using Fe/N-CNT/β-cyclodextrin nanocomposite polymers: theoretical comparative survey advanced physical models.

The main purpose of this research is to theoretically investigate the adsorption of two pharmaceutical molecules, aspirin and paracetamol, using two composite adsorbents, N-CNT/β-CD and Fe/N-CNT/β-CD nanocomposite polymers. A multilayer model developed by statistical physics is implemented to explain the experimental adsorption isotherms at the molecular scale, so as to overpass some limitations of the classical adsorption models. The modelling results indicate that the adsorption of these molecules is almost accomplished by the formation of 3 to 5 adsorbate layers, depending on the operating temperature.

Binuclear spin-crossover [Fe(bt)(NCS)](bpm) complex: A study using first principles calculations.

The spin-crossover [Fe(bt)(NCS)](bpm) complex is studied using spin-polarized density functional theory within the generalized gradient approximation, the Hubbard U and the weak van der Waals interactions in conjunction with the projector augmented wave method in its molecular and periodic arrangements. It is shown that the considered complex has three magnetic configurations [high spin state (HS)-HS, HS-low spin state (LS), and LS-LS] corresponding to those observed experimentally after two transition temperatures T of 163 K and T of 197 K. For the HS-HS magnetic state, we found that the two Fe centers are antiferromagnetically coupled for both molecular and periodic structures in good agreement with the experimental observations.

New insights on the adsorption of floral odorants on Apis cerana cerana olfactory receptor AcerOr1: Theoretical modeling and thermodynamic study.

Apis cerana cerana counted on its sensitive olfactory system to make survival activities in the surrounding environment and the olfactory receptors can be considered as a primary requirement of odorant detection, recognition and coding. Indeed, the exploitation of the olfactory system of insects in particular the Asian honeybee "Apis cerana cerana" can be the best experimental model to investigate the essentials of the chemosensitivity and may help to better understand the olfactory perception in insects. Hence, an advanced statistical physics modeling via the monolayer model with single energy (n ≠ 1) of the three dose-olfactory responses curves indicated that undecanoic acid, 1-octyl alcohol and 1-nonanol were docked with a mixed parallel and non-parallel orientation on AcerOr1.

Quantitative characterizations of mOR-EG activated by vanilla odorants using advanced statistical physics modeling.

An advanced monolayer adsorption model of an ideal gas was successfully employed to investigate the adsorption of vanillin, vanillin methyl ether, vanillin ethyl ether, and vanillin acetate odorants on mouse eugenol olfactory receptor mOR-EG. In order to understand the adsorption process putatively introduced in olfactory perception, model parameters were analyzed. Hence, fitting results showed that the studied vanilla odorants were linked in mOR-EG binding pockets with a non-parallel orientation, and their adsorption was a multi-molecular process (n > 1).

Advanced investigation of the olfactory perception of semiochemical TMT on OR5K1 and Olfr175 by statistical physics approach.

The adsorption of the trimethylthiazoline (TMT) on the human olfactory receptor OR5K1 and the mouse olfactory receptor Olfr175 was the object of the present paper. The main contribution of this work was to characterize stereographically and energetically OR5K1 and Olfr175 activated by trimethylthiazoline molecules docked on the human and the mouse olfactory binding pockets using the grand canonical ensemble in statistical physics. The experimental data and the advanced statistical physics models revealed that the adsorption of the trimethylthiazoline on the human olfactory receptor OR5K1 can be interpreted using the monolayer model with single energy, while the monolayer model with two energies described the interaction between the trimethylthiazoline molecules and the mouse olfactory receptor Olfr175.

Advanced investigation of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1: Statistical physics modeling and molecular docking study.

In the present paper, statistical physics formalism was used to understand the olfactory perception via the investigation of dose-olfactory response curves of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1, in order to quantitative characterize the interactions between the nine studied non-KFOs, i. e., furfuryl sulfide, furfuryl disulfide, benzyl methyl disulfide, furfuryl methyl disulfide, benzyl methyl sulfide, 1-phenylethanethiol, benzyl mercaptan, furfuryl methyl sulfide and 3-phenylpropanol molecules and OR2W1 binding sites at a molecular level.

Enhanced electrocaloric effect, energy storage density and pyroelectric response from a domain-engineered lead-free BaTiSnZrO ferroelectric ceramic.

A BaTiSnZrO (BTSZ) ceramic was prepared by a conventional solid-state reaction method. Its structural, dielectric, ferroelectric, and pyroelectric properties were carefully studied. The Rietveld refinement was used to characterize the structural proprieties of the synthesized ceramic.

Theoretical study of the olfactory perception of floral odorant on OR10J5 and Olfr16 using the grand canonical ensemble in statistical physics approach.

In this work, two experimental dose-response curves of lyral molecules on the OR10J5 and the Olfr16 were employed in order to examine the evolution of physico-chemical parameters involved in the selected statistical physics model(s) to investigate the human and the mouse smelling of a floral scent. Indeed, one layer adsorption model on one type of sites with one energy (1LAM1T1E) and one layer adsorption model on two types of sites with two energies (1LAM2T2E), considered as appropriate models for the adsorption of lyral molecules on the OR10J5 and Olfr16, respectively, have been applied to fit the experimental data. Stereographic and energetic physico-chemical parameters, namely: the maximum response(s) at saturation, the number of docked molecules per olfactory receptor binding site and the concentration(s) at half saturation, were investigated to retrieve helpful information to describe the adsorption process putatively introduced in the olfaction perception.

Indirect characterizations of mOR-EG: Modeling analysis of five concentration-olfactory response curves via an advanced monolayer adsorption model.

The investigation of the adsorption process putatively involved in the olfactory perception of apocynin, guaiacylacetone, homovanillyl alcohol, 4-ethylguaiacol and homoguaiacol molecules on the mouse eugenol olfactory receptor mOR-EG was a very useful tool for comprising olfaction process at a molecular level. Indeed, the experimental data were correlated by using an advanced monolayer adsorption model with identical and independent binding sites. Thanks to the grand canonical ensemble in statistical physics formalism, the physico-chemical interpretations of modeling results indicated that the five odorants were adsorbed via a multi-molecular mechanism.

Absorption and desorption of hydrogen in TiCrMnFeRE: experiments, characterization and analytical interpretation using statistical physics treatment.

In this work, the absorption and desorption isotherms of hydrogen on TiCrMnFeRE (RE = La, Ce, Ho) metals were collected at three temperatures under the same experimental conditions. This was carried out in order to determine the rare earth effect on the hydrogen storage performance of the TiCrMnFe metal. The equilibrium data showing the hydrogen absorbed/released amounts per unit of absorbent mass have provided useful details to describe the absorption/desorption processes.

Using an enhanced multilayer model to analyze the performance of nickel alginate/graphene oxide aerogel, nickel alginate aerogel/activated carbon, and activated carbon in the adsorption of a textile dye pollutant.

This work describes the modeling and analysis of methylene blue molecule on different adsorbents, namely, nickel alginate/graphene oxide (NA/GO) aerogel, nickel alginate/activated carbon (NA/AC) aerogel, and Trichosanthes kirilowii maxim shell activated carbon (TKAC). A multilayer statistical physics model was used to calculate the energetic and steric parameters of the adsorption of methylene blue on these adsorbents. Based on the modeling investigation, it was concluded that the formation of multiple dye adsorbed layers on these adsorbents could be feasible where physical adsorption interactions could be involved.

Adaptation of advanced physical models to interpret the adsorption isotherms of lead and cadmium ions onto activated carbon in single-compound and binary systems.

The work reports a modeling analysis of single-compound and binary adsorption of Pb and Cd ions from polluted water onto the activated carbon at room temperature. The homogeneous model for single adsorption (HM) and the exclusive extended monolayer model for binary adsorption (EEMM) are applied for the interpretation of the experimental data set. The adopted models correlate the entire set of adsorption data, allowing a thorough description of the occurring phenomena.

Interpretation of the adsorption of metals on quartz crystal based-macromolecule via advanced modeling of equilibrium isotherms.

In this article, new insights about the metals-porphyrin complexes are proved by analyzing the zinc, nickel and chromium adsorption process over the well-known porphyrin macromolecule. The use of the quartz crystal microbalance (QCM) apparatus allows the control of the complexation systems' experimental adsorption data operating at four temperatures. The experimental results and the physical models reveal that the zinc and nickel complexation processes are to be examined using the mono layer adsorption model.

Ab initio adiabatic study of the AgH system.

In the framework of the Born-Oppenheimer (BO) method, we illustrate our ab-initio spectroscopic study of the of silver hydride molecule. The calculation of 48 electrons for this system is very difficult, so we have been employed a pseudo-potential (P.P) to reduce the big number of electrons to two electrons of valence, which is proposed by Barthelat and Durant.

Investigation of caffeine taste mechanism through a statistical physics modeling of caffeine dose-taste response curve by a biological putative caffeine adsorption process in electrophysiological response.

This work is a contribution to understand the taste mechanism of caffeine molecule using a modeling of a putative adsorption process by model expressions established by a statistical physics treatment. A physicochemical and a gustative parts are the main constituents of this work. We start with a physicochemical investigation of the adsorption process of caffeine molecule, as adsorbate in liquid phase, onto β-cyclodextrin as adsorbent.