A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

Nandi, Surajit; Ballotta, Bernardo; Rampino, Sergio; Barone, Vincenzo

doi:10.3390/app10051872

Cited by 8 publications

(10 citation statements)

References 38 publications

(44 reference statements)

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“…When an external heat is applied to the tissue, it experiences a rise in temperature and at some temperature threshold, it experiences irreversible thermal damage due to the accumulation of heat. The simulated model computed this rate of thermal tissue damage

\frac{\partial α}{\partial t}

based on the polynomial Arrhenius equation 37

\frac{\partial α}{\partial t} goodbreak= q \frac{\partial α}{\partial T} goodbreak= {(1 - α)}^{n} . A e^{- \frac{normalΔ E}{RT}},

where A , is the frequency factor in (1/s), and Δ E is the activation energy for tissue necrosis in (J/mol), R is the gas constant, and T is temperature, n is the order of the polynomial, and q is the linear heat constant rate given by ∂T/∂t.…”

Section: Methodsmentioning

confidence: 99%

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Design of a novel externally‐tapped intertwining helical antenna for microwave ablation and its statistical analysis on tissue model

Singh

Yadav

2021

Int J RF Mic Comp-Aid Eng

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Cancer is the leading cause of death in recent centuries and microwave ablation (MWA) has been evolving to thermally treat cancerous tissue through cell necrosis and is also a promising substitute to radio frequency ablation. In this article, a novel normal-mode helical antenna based MWA probe is investigated for the effect on ablation diameter in the presence of five critical parameters. The antenna consists of an intertwining helix structure mounted on a very small ground plane. An external tapping is used to match the antenna impedance. In the proposed design at the center frequency, a reflection coefficient of more than 23 dB without insertion into the tissue model and a reflection coefficient of more than 14 dB with insertion into the tissue model have been observed at 5 GHz frequency. The gain and percentage bandwidth of the antenna is 0.6 dB and 10%, respectively. At 20 W power, a maximum ablation diameter of 32 mm (transversal-T) and 44 mm (axial-A) is reached within 5 min of application time at a distance of 30 mm from the probe. Further, the L27 Taguchi's orthogonal array has been employed to study the effect on ablation diameter by varying five thermo-electrical parameters. The outcome of Taguchi's analysis has been ranked according to the contribution of each parameter. Further, F-and p-value test has been employed using analysis of variance to study the significance of each parameter on ablation diameter.

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\frac{\partial α}{\partial t}

based on the polynomial Arrhenius equation 37

\frac{\partial α}{\partial t} goodbreak= q \frac{\partial α}{\partial T} goodbreak= {(1 - α)}^{n} . A e^{- \frac{normalΔ E}{RT}},

Section: Methodsmentioning

confidence: 99%

“…The simulated model computed this rate of thermal tissue damage ∂α ∂t based on the polynomial Arrhenius equation. 37…”

Section: Thermal Property Of Tissue Phantommentioning

confidence: 99%

Design of a novel externally‐tapped intertwining helical antenna for microwave ablation and its statistical analysis on tissue model

Singh

Yadav

2021

Int J RF Mic Comp-Aid Eng

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“…All B2PLYP and rev-DSD-PBEP86 calculations were performed using Gaussian09, 31 while "Cheap" calculations were performed using CFour. 32,33 Kinetics calculations were performed as described in Section 4 with the help of the StarRate program 11,12 interfaced to the Gaussian code through a versatile XML interface (see also refs 34 and 35 on the issue of interoperability between electronicstructure and dynamics/kinetics programs).…”

Section: Computational Detailsmentioning

confidence: 99%

“…Moreover, some cyanoacetaldehyde dissociation reaction paths are investigated in order to determine if such dissociation products are more stable than cyanoacetaldehyde. Finally, in order to provide a quantitative picture of the reaction progress, we modeled the chemical kinetics of the reaction and computed the branching ratios for all the isomers and reaction products with the help of the StarRate computer program, , specifically designed to study astrochemical reactions.…”

Section: Introductionmentioning

confidence: 99%

Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

Ballotta

Nandi

Barone

et al. 2021

ACS Earth Space Chem.

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Cyanoacetaldehyde (NC−CH 2 CHO) is considered, together with guanidine and urea, as a precursor of the pyrimidine bases cytosine and uracil. Although it has not yet been detected in the interstellar medium (ISM), several hypotheses have been put forward about its synthesis in solution and in the gas phase. In this paper, we present a gas-phase model of the barrierless reaction between formyl (HCO) and cyanomethyl (CH 2 CN) radicals leading to cyanoacetaldehyde and focus on its evolution through isomerization and dissociation pathways. The potential-energy surface for all reactions has been explored by DFT calculations employing double-hybrid functionals and further refined through the "Cheap" composite scheme. Our results indicate that the direct association of the two reacting radicals (HCO and CH 2 CN) is strongly exothermic and thus thermodynamically favored under the harsh conditions of the ISM. Microcanonical rate constants computed with the help of the StarRate program for energies up to 6 kJ mol −1 above the dissociation limit show that the most abundant products are the two conformers of cyanoacetaldehyde (nitrile and carbonyl groups in a cis or trans configuration) which, despite having comparable stability, are obtained with a cis/trans ratio of 0.35:0.65. The formation of other products with relative abundances not exceeding 10% is also discussed.

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“…The article by Nandi et al [1] describes the implementation of a computer program for the chemical kinetics of multi-step reactions and its integration with the graphical interface of the Virtual Multifrequency Spectrometer tool. This program is based on the ab initio modeling of the molecular species involved and adopts the transition-state theory for each elementary step of the reaction.…”

mentioning

confidence: 99%

Special Issue on “The Application of Quantum Mechanics in Reactivity of Molecules”

Sousa

2021

Applied Sciences

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A General User-Friendly Tool for Kinetic Calculations of Multi-Step Reactions within the Virtual Multifrequency Spectrometer Project

Cited by 8 publications

References 38 publications

Design of a novel externally‐tapped intertwining helical antenna for microwave ablation and its statistical analysis on tissue model

Design of a novel externally‐tapped intertwining helical antenna for microwave ablation and its statistical analysis on tissue model

Gas-Phase Formation and Isomerization Reactions of Cyanoacetaldehyde, a Prebiotic Molecule of Astrochemical Interest

Special Issue on “The Application of Quantum Mechanics in Reactivity of Molecules”

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