Using ellipsoids to model charge distributions in gas phase protein complex ion dissociation

2004 ◽  
Vol 82 (12) ◽  
pp. 1736-1744 ◽  
Author(s):  
Susan Csiszar ◽  
Mark Thachuk
Keyword(s):  
Gas Phase ◽  
Surface Area ◽  
Protein Complex ◽  
Charge Asymmetry ◽  
Electrostatic Energy ◽  
Charge Model ◽  
Phase Protein ◽  
Product Ions ◽  
Protein Complex Dissociation ◽  
Fractional Surface

Gas phase protein complex dissociation was modelled using ellipsoids on which discrete charges were placed in randomly chosen charge sites. A number of sizes, shapes, orientations, and types of ellipsoids were considered. For each case, charge transfer parameters and electrostatic energies were calculated as a function of the fractional surface area. It was found that to within 10–15%, the charge on product ions after dissociation is distributed according to their fractional surface area. This can imply, for example, that in experiments measuring the dissociation of homodimers, charge asymmetries of greater than 10–15% in the product ions signal that one of the ions has greatly increased its surface area, such as would occur with unfolding. This assumes that proton transfer occurs on a timescale fast enough that the dissociation products adopt the minimum electrostatic energy configuration. Calculation of this energy shows that it is minimized when one or more of the monomers is in an extended conformation.Key words: protein complex dissociation, ellipsoid charge model, charge asymmetry.

scholarly journals Rugae-like FeP nanocrystal assembly on a carbon cloth: an exceptionally efficient and stable cathode for hydrogen evolution

Nanoscale ◽  
2015 ◽  
Vol 7 (25) ◽  
pp. 10974-10981 ◽  
Author(s):  
Xiulin Yang ◽  
Ang-Yu Lu ◽  
Yihan Zhu ◽  
Shixiong Min ◽  
Mohamed Nejib Hedhili ◽  
...  
Keyword(s):  
Gas Phase ◽  
Surface Area ◽  
Hydrogen Evolution ◽  
Hydrogen Generation ◽  
High Surface ◽  
High Surface Area ◽  
Catalytic Efficiency ◽  
Carbon Cloth ◽  
Nanocrystal Assembly

High surface area FeP nanosheets on a carbon cloth were prepared by gas phase phosphidation of electroplated FeOOH, which exhibit exceptionally high catalytic efficiency and stability for hydrogen generation.

scholarly journals Study of deactivation in mesocellular foam carbon (MCF-C) catalyst used in gas-phase dehydrogenation of ethanol

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Yoottapong Klinthongchai ◽  
Seeroong Prichanont ◽  
Piyasan Praserthdam ◽  
Bunjerd Jongsomjit
Keyword(s):  
Catalytic Activity ◽  
Pore Size ◽  
Gas Phase ◽  
Surface Area ◽  
Active Sites ◽  
Operating Temperature ◽  
Coke Formation ◽  
Ethanol Conversion ◽  
Deactivation Of Catalyst ◽  
Dehydrogenation Of Ethanol

AbstractMesocellular foam carbon (MCF-C) is one the captivating materials for using in gas phase dehydrogenation of ethanol. Extraordinary, enlarge pore size, high surface area, high acidity, and spherical shape with interconnected pore for high diffusion. In contrary, the occurrence of the coke is a majority causes for inhibiting the active sites on catalyst surface. Thus, this study aims to investigate the occurrence of the coke to optimize the higher catalytic activity, and also to avoid the coke formation. The MCF-C was synthesized and investigated using various techniques. MCF-C was spent in gas-phase dehydrogenation of ethanol under mild conditions. The deactivation of catalyst was investigated toward different conditions. Effects of reaction condition including different reaction temperatures of 300, 350, and 400 °C on the deactivation behaviors were determined. The results indicated that the operating temperature at 400 °C significantly retained the lowest change of ethanol conversion, which favored in the higher temperature. After running reaction, the physical properties as pore size, surface area, and pore volume of spent catalysts were decreased owing to the coke formation, which possibly blocked the pore that directly affected to the difficult diffusion of reactant and caused to be lower in catalytic activity. Furthermore, a slight decrease in either acidity or basicity was observed owing to consumption of reactant at surface of catalyst or chemical change on surface caused by coke formation. Therefore, it can remarkably choose the suitable operating temperature to avoid deactivation of catalyst, and then optimize the ethanol conversion or yield of acetaldehyde.

Visible and ultraviolet spectroscopy of gas phase protein ions

2011 ◽  
Vol 13 (37) ◽  
pp. 16494 ◽  
Author(s):  
Rodolphe Antoine ◽  
Philippe Dugourd
Keyword(s):  
Gas Phase ◽  
Ultraviolet Spectroscopy ◽  
Protein Ions ◽  
Phase Protein

scholarly journals Evaluation of the chemical composition of gas- and particle-phase products of aromatic oxidation

2020 ◽  
Vol 20 (16) ◽  
pp. 9783-9803
Author(s):  
Archit Mehra ◽  
Yuwei Wang ◽  
Jordan E. Krechmer ◽  
Andrew Lambe ◽  
Francesca Majluf ◽  
...  
Keyword(s):  
Gas Phase ◽  
Mass Spectrometer ◽  
Urban Areas ◽  
Minor Component ◽  
Proton Transfer Reaction ◽  
Chemical Mechanism ◽  
Particle Phase ◽  
Experimental Conditions ◽  
Radical Oxidation ◽  
Product Ions

Abstract. Aromatic volatile organic compounds (VOCs) are key anthropogenic pollutants emitted to the atmosphere and are important for both ozone and secondary organic aerosol (SOA) formation in urban areas. Recent studies have indicated that aromatic hydrocarbons may follow previously unknown oxidation chemistry pathways, including autoxidation that can lead to the formation of highly oxidised products. In this study we evaluate the gas- and particle-phase ions measured by online mass spectrometry during the hydroxyl radical oxidation of substituted C9-aromatic isomers (1,3,5-trimethylbenzene, 1,2,4-trimethylbenzene, propylbenzene and isopropylbenzene) and a substituted polyaromatic hydrocarbon (1-methylnaphthalene) under low- and medium-NOx conditions. A time-of-flight chemical ionisation mass spectrometer (ToF-CIMS) with iodide–anion ionisation was used with a filter inlet for gases and aerosols (FIGAERO) for the detection of products in the particle phase, while a Vocus proton-transfer-reaction mass spectrometer (Vocus-PTR-MS) was used for the detection of products in the gas phase. The signal of product ions observed in the mass spectra were compared for the different precursors and experimental conditions. The majority of mass spectral product signal in both the gas and particle phases comes from ions which are common to all precursors, though signal distributions are distinct for different VOCs. Gas- and particle-phase composition are distinct from one another. Ions corresponding to products contained in the near-explicit gas phase Master Chemical Mechanism (MCM version 3.3.1) are utilised as a benchmark of current scientific understanding, and a comparison of these with observations shows that the MCM is missing a range of highly oxidised products from its mechanism. In the particle phase, the bulk of the product signal from all precursors comes from ring scission ions, a large proportion of which are more oxidised than previously reported and have undergone further oxidation to form highly oxygenated organic molecules (HOMs). Under the perturbation of OH oxidation with increased NOx, the contribution of HOM-ion signals to the particle-phase signal remains elevated for more substituted aromatic precursors. Up to 43 % of product signal comes from ring-retaining ions including HOMs; this is most important for the more substituted aromatics. Unique products are a minor component in these systems, and many of the dominant ions have ion formulae concurrent with other systems, highlighting the challenges in utilising marker ions for SOA.

scholarly journals Plasma Catalysis: Distinguishing between Thermal and Chemical Effects

Catalysts ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 185 ◽  
Author(s):  
Guido Giammaria ◽  
Gerard van Rooij ◽  
Leon Lefferts
Keyword(s):  
Gas Phase ◽  
Surface Area ◽  
Thermal Effects ◽  
External Surface ◽  
Plasma Chemistry ◽  
Internal Surface ◽  
Plasma Power ◽  
External Surface Area ◽  
Internal Surface Area ◽  
Chemical Effects

The goal of this study is to develop a method to distinguish between plasma chemistry and thermal effects in a Dielectric Barrier Discharge nonequilibrium plasma containing a packed bed of porous particles. Decomposition of CaCO3 in Ar plasma is used as a model reaction and CaCO3 samples were prepared with different external surface area, via the particle size, as well as with different internal surface area, via pore morphology. Also, the effect of the CO2 in gas phase on the formation of products during plasma enhanced decomposition is measured. The internal surface area is not exposed to plasma and relates to thermal effect only, whereas both plasma and thermal effects occur at the external surface area. Decomposition rates were in our case found to be influenced by internal surface changes only and thermal decomposition is concluded to dominate. This is further supported by the slow response in the CO2 concentration at a timescale of typically 1 minute upon changes in discharge power. The thermal effect is estimated based on the kinetics of the CaCO3 decomposition, resulting in a temperature increase within 80 °C for plasma power from 0 to 6 W. In contrast, CO2 dissociation to CO and O2 is controlled by plasma chemistry as this reaction is thermodynamically impossible without plasma, in agreement with fast response within a few seconds of the CO concentration when changing plasma power. CO forms exclusively via consecutive dissociation of CO2 in the gas phase and not directly from CaCO3. In ongoing work, this methodology is used to distinguish between thermal effects and plasma–chemical effects in more reactive plasma, containing, e.g., H2.

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