Exploring and modeling the ion mobility spectrometry of perindopril: Example of protonation-dissociation reactions in large molecules

The current research is constructed for considering the chemical ionization and dissociation of perindopril in the positive mode of corona discharge ion mobility spectrometry. Four product ion peaks are observed in the ion mobility spectrum of perindopril erbumine at the cell temperature of 473 K. These peaks are assigned through the obtained intensity variation analysis in the ion mobility spectra over the elapsed time accompanied by the calculations backed by the validated density functional theory (DFT). In this regard, the most stable ionic species associated with each peak and the corresponding reliable generation pathways are found by the well-confirmed meta hybrid density functional method, M06-2X. The peaks are assigned to the protonated perindopril and its dissociation products, including counter ion and the related fragment ions. However, the structures of the neutral perindopril in the gas phase are thoroughly assessed to find a more stable one. The predicted chemical ionization products by the theory are in excellent agreement with our presented experiment here. Theoretical evaluations demonstrated that the production of a fragment by dissociation process occurs when perindopril gets a proton from the ionization region. Also, without protons, there is no dissociation process. Therefore, our mechanism investigated here is the proton transfer one. All possible sites of perindopril are considered theoretically for protonation along with their possible reactions. In addition to the computed PES, the assigned ions for obtained spectra are confirmed by the computed equilibrium constants and rate constants. Our theoretical results show that the peak of the main fragment is for M-CH₃CH₂OH produced by a reaction pathway involving no barrier. This study opens new perspectives in interpreting large molecules spectra for future studies.     

On dualities in the oscillations of naturally curved and pretwisted rods

The pertinent equations of naturally curved and pretwisted rods, in the form of compatibility, equilibrium and constitutive relations are obtained under the assumptins of infinitesimal deformations and material isotropy. Then by forming the expressions for various energy terms, the equations of motion of the rod are obtained via Hamilton's principle and the complementary energy principle. On comparing these two forms of equations of motion, and the associated boundary conditions certain dualities are exposed. Finally the equations of some special rods, including the plane arch and the straight pretwisted rod, are examined.     

Numerical solution of the multiterm time‐fractional diffusion equation based on reproducing kernel theory

In this study, we present an efficient computational method for finding approximate solution of the multi term time‐fractional diffusion equation. The approximate solution is presented in the form of a finite series in a reproducing kernel Hilbert space. The convergence of proposed method is studied under some hypothesis which provides the theoretical basis of proposed method for solving the considered equation. Finally, some numerical experiments are considered to examine the efficiency of proposed method in the sense of accuracy and CPU time.     

Sum of ranking differences in comparison of nickel-coated carbon nanofibers adsorbents in capacity and randomness of 1-butanethiol (1-butyl mercaptan) adsorption

Desulfurization of petroleum derivatives has been one of the main concerns of producers. Application of adsorption in desulfurization is one of the reliable strategies. Thus, development of new and better adsorbents is main goal of researchers. In this work, carbon nanofibers were coated with nickel by electroless plating method to be used in adsorption of 1-butanethiol (1-butyl mercaptan) for the first time. Nickel amount in these structures was varied and adsorption behavior studied. To characterize the prepared adsorbent, concentration variation of mercaptan was determined by attenuated total reflectance Fourier transform infrared spectroscopy with multivariate curve resolution–alternating least squares chemometrics method as a new way. Also, potentiometry method was used to determine the mercaptan concentration during the adsorption process as a standard method. The data which were achieved by the two mentioned methods are processed by sum of ranking differences chemometrics method separately to compare the adsorption behavior of adsorbents. By using sum of ranking differences, it was concluded that with increment in amount of coated nickel, adsorption capacity would increase and random behavior in adsorption process would decrease. Also, this study showed that attenuated total reflectance Fourier transform infrared spectroscopy with multivariate curve resolution–alternating least squares can be applied to study the concentration variations of mercaptan as a reliable method.     

Metal-Chelate Immobilization of Lipase onto Polyethylenimine Coated MCM-41 for Apple Flavor Synthesis

An enzyme immobilized on a mesoporous silica nanoparticle can serve as a multiple catalyst for the synthesis of industrially useful chemicals. In this work, MCM-41 nanoparticles were coated with polyethylenimine (MCM-41@PEI) and further modified by chelation of divalent metal ions (M = Co²⁺, Cu²⁺, or Pd²⁺) to produce metal-chelated silica nanoparticles (MCM-41@PEI-M). Thermomyces lanuginosa lipase (TLL) was immobilized onto MCM-41, MCM-41@PEI, and MCM-41@PEI-M by physical adsorption. Maximum immobilization yield and efficiency of 75 ± 3.5 and 65 ± 2.7% were obtained for MCM@PEI-Co, respectively. The highest biocatalytic activity at extremely acidic and basic pH (pH = 3 and 10) values were achieved for MCM-PEI-Co and MCM-PEI-Cu, respectively. Optimum enzymatic activity was observed for MCM-41@PEI-Co at 75 °C, while immobilized lipase on the Co-chelated support retained 70% of its initial activity after 14 days of storage at room temperature. Due to its efficient catalytic performance, MCM-41@PEI-Co was selected for the synthesis of ethyl valerate in the presence of valeric acid and ethanol. The enzymatic esterification yield for immobilized lipase onto MCM-41@PEI-Co was 60 and 53%, respectively, after 24 h of incubation in n-hexane and dimethyl sulfoxide media.

Open image in new window

Graphical Abstract Divalent metal chelated polyethylenimine coated MCM-41 (MCM-41@PEI-M) was used for immobilization of Thermomyces lanuginosa lipase catalyzing green apple flavor preparation

     

Group properties and conservation laws for nonlocal shallow water wave equation

Symmetry groups, symmetry reductions, optimal system, conservation laws and invariant solutions of the shallow water wave equation with nonlocal term are studied. First, Lie symmetries based on the invariance criterion for nonlocal equations and the solution approach for nonlocal determining equations are found and then the reduced equations and optimal system are obtained. Finally, new conservation laws are generated and some similarity solutions for symmetry reduction forms are discussed.