Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties

Moghaddam, Monireh B.; Goharshadi, Elaheh Kafshdare; Moosavi, Fatemeh

doi:10.1007/s13738-016-0952-5

Cited by 13 publications

(1 citation statement)

References 24 publications

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“…The effect of liquid Fe on the melt properties is discussed. In MD, after the system reaches equilibrium, the dynamic property, the diffusion coefficient of oxygen ( D ), of the melt can be evaluated, which is assumed to have an inverse relationship with shear viscosity. , The mean square displacement (MSD) of oxygen for the composition under SR (S5-SR) in Table at 1773 K is calculated by LAMMPS. With MSD, the diffusion coefficient of oxygen ( D ) can be determined by the following formula i.e., the D can be reflected by the slope of the curve.…”

Section: Results and Discussionmentioning

confidence: 99%

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

Wang

Guhl

et al. 2020

Energy Fuels

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In iron-containing silicate melts such as gasification slags and geological slags, iron can play a different role in the melt properties because of its varying valence states. In this paper, the structural characteristics and viscosities of five samples were studied by molecular dynamics simulation and thermodynamic calculation methods. The effect of different iron species on the structure and properties is revealed. More than half of the Fe 3+ ions are in four-coordination. The four-and fivefold coordinated ferric ions are in dynamic equilibrium. The four-coordinated Fe 3+ can connect with the other tetrahedrons centered by Si 4+ and Al 3+ or integrate into three-coordinated oxygen units. With an increase of the iron content, the polymerization degree characterized by nonbridged oxygen per tetrahedra (NBO/T) is found to be inconsistent with the trend of viscosity. Based on the energy of the different types of oxygen, a new parameter RS total is proposed to substitute the original NBO/T and correlate with viscosity in an exponential function. Liquid iron can form in molten slags under a strong reducing atmosphere, which can inhibit the diffusion of oxygen and increase the viscosity.

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Section: Results and Discussionmentioning

confidence: 99%

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

Wang

Guhl

et al. 2020

Energy Fuels

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New morpholine‐liganded palladium(II) N‐heterocyclic carbene complexes: Synthesis, characterization, crystal structure, and DNA‐binding studies

Türker

Gürses

Celepci

et al. 2019

Archiv der Pharmazie

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A series of the morpholine‐liganded palladium(II) complexes (1a–e) bearing N‐heterocyclic carbene (NHC) functionalized by benzonitrile were synthesized. These complexes were synthesized from (NHC)Pd(II)(pyridine) complexes (PEPPSI) and morpholine. The new complexes were fully characterized by using 1H NMR, 13C NMR, Fourier‐transform infrared spectroscopy, and elemental analysis techniques. Single‐crystal X‐ray diffraction was used to determine the structure of a derivative. The DNA‐binding studies of the new (NHC)Pd(II)morpholine complexes were examined using the pBR322 plasmid. The 2,4,6‐trimethylbenzyl derivative compound has the most DNA binding activity. In addition, for the 3‐methylbenzyl derivative compound, oxidation effects were observed at concentrations higher than 100 µg/ml. Also, the molecular and crystal structures of the complex 3‐methylbenzyl derivative compound were recorded by using a single‐crystal X‐ray diffraction method.

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Novel silver(I)N‐heterocyclic carbene complexes bearing 2‐(4‐hydroxyphenyl)ethyl group: Synthesis, characterization, and enzyme inhibition properties

Behçet

Aktaş

Gök

et al. 2020

Journal of Heterocyclic Chem

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Herein, novel silver‐based N‐heterocyclic carbene (NHC) complexes bearing 2‐(4‐hydroxyphenyl)ethyl group were synthesized. Novel Ag(I)NHC complexes were synthesized from the 2‐(4‐hydroxyphenyl)ethyl‐substituted benzimidazolium salts and silver oxide via in situ deprotonation method. The successful formation of all Ag(I)NHC complexes was proved by using 1H NMR, 13C NMR, FTIR spectroscopy, and elemental analysis techniques. In addition, their inhibitory effects have been investigated of these substances on acetylcholinesterase (AChE), α‐glycosidase (α‐Gly), human carbonic anhydrase I (hCA I), and human carbonic anhydrase II (hCA II) enzymes. It has been seen that all compounds have a better ability to inhibit compared with existing tried inhibitors. Among these, the best inhibitor against AChE enzyme is 1g (Ki : 9.54 ± 0.98 μM and IC50 : 17.40), and against α‐Gly, 1c showed the highest effect (Ki 3.09 ± 0.36 μM and IC50 7.91). The best inhibitor against hCA I and hCA II enzymes are 1c and 1g compounds. For hCA I and hCA II, IC50 values were calculated as 17.85 and 9.06 μM and Ki values were measured as 5.45 ± 2.02 and 8.99 ± 2.02 μM, respectively.

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Glycerol revisited molecular dynamic simulations of structural, dynamical, and thermodynamic properties

Cited by 13 publications

References 24 publications

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

Different Roles of Iron Species in the Network Structure and Viscosity of Silicate Melts

New morpholine‐liganded palladium(II) N‐heterocyclic carbene complexes: Synthesis, characterization, crystal structure, and DNA‐binding studies

Novel silver(I)N‐heterocyclic carbene complexes bearing 2‐(4‐hydroxyphenyl)ethyl group: Synthesis, characterization, and enzyme inhibition properties

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