Gibbs free energy of gaseous phosphorus dimer

Peng, Xiaolong; Jiang, Rui; Jia, Chun‐Sheng; Zhang, Liehui; Zhao, Yulong

doi:10.1016/j.ces.2018.06.027

Cited by 129 publications

(43 citation statements)

References 27 publications

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“…Accurate knowledge of Gibbs free energy binding between the amino acid molecule and Ag + is necessary to provide an adequate minimum thermodynamic goal. The Gibbs free energy is significant for describing the equilibrium constant of the chemical reaction [ 39 ] among other parameters such as liquid-vapor phase equilibrium [ 40 ].…”

Section: Resultsmentioning

confidence: 99%

“…When the Gibbs free energy is negative ( Δ G < 0), this indicates that the process will occur spontaneously because of the increased entropy ( Δ S > 0), in a process known as exergonic [ 41 , 42 ]. We calculated the minimization of Δ G energy in the gaseous-liquid system to understand the phase equilibrium or thermodynamic balance [ 40 ].…”

Section: Resultsmentioning

confidence: 99%

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DFT calculations to investigate silver ions as a virucide from SARS-CoV-2

Rodrigues

Souza

et al. 2021

J Mol Model

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The world has face the COVID-19 pandemic which has already caused millions of death. Due to the urgency in fighting the virus, we study five residues of free amino acids present in the structure of the SARS-CoV-2 spike protein (S). We investigated the spontaneous interaction between amino acids and silver ions (Ag + ), considering these ions as a virucide chemical agent for SARS-CoV-2. The amino acid-Ag + systems were investigated in a gaseous medium and a simulated water environment was described with a continuum model (PCM) the calculations were performed within the framework of density functional theory (DFT). Calculations related to the occupied orbitals of higher energy showed that Ag + has a tendency to interact with the nitrile groups (-NH). The negative values of the Gibbs free energies show that the interaction process between amino acids-Ag + in both media occurs spontaneously. There is a decrease in Gibbs free energy from the amino acid-Ag + interactions immersed in a water solvation simulator.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

DFT calculations to investigate silver ions as a virucide from SARS-CoV-2

Rodrigues

Souza

et al. 2021

J Mol Model

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“…Here, μ CO represents the reduced mass of carbon and oxygen atoms. The molar translational and rotational enthalpies can be written as follows, 36 respectivelyThe molar translational and rotational Gibbs free energies are expressed in terms of the following two representations, 38 respectivelyThe total molar entropy, enthalpy, and Gibbs free energy for CO 2 can be determined from the following formulasBy inputting the experimental values of D e , r eCO , ω es , ω ea , and ω eb in our predictive models, we can predict the molar entropy, enthalpy, and Gibbs free energy for carbon dioxide. Our prediction approaches rely only on requirements of experimental data of five molecular constants for CO 2 .…”

Section: Methodsmentioning

confidence: 99%

Thermodynamic Properties for Carbon Dioxide

et al. 2019

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We first report three reliable analytical expressions of the entropy, enthalpy and Gibbs free energy of carbon dioxide (CO2) and perform predictions of these three thermodynamic quantities on the basis of the proposed analytical expressions and in terms of experimental values of five molecular constants for CO2. The average relative deviations of the calculated values from the National Institute of Standards and Technology database over the temperature range from 300 to 6000 K are merely 0.053, 0.95, and 0.070%, respectively, for the entropy, enthalpy, and Gibbs free energy. The present predictive expressions are away from the utilization of plenty of experimental spectroscopy data and are applicable to treat CO2 capture and storage processes.

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“…The molar entropies subject to contributions of translation and rotation of COS can be represented by, 50 respectivelywhere , m COS refers to the mass of the COS molecule, I COS represents the rotational inertia of the COS molecule, and P represents the gas pressure. Refering to the literature, 51 the molar Gibbs free energies subject to contributions of translation and rotation of COS can be written as follows, respectivelyWith the help of eqs 5–12, we obtain analytical representations of the total molar entropy and Gibbs free energy of COS as follows, respectively…”

Section: Methodsmentioning

confidence: 99%

Predictions of Entropy and Gibbs Energy for Carbonyl Sulfide

Jia

Wang

Wei³

et al. 2019

ACS Omega

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Many chemical and physical equilibrium conditions can be determined from minimizing the Gibbs free energies of the system. Efficient analytical representations of the entropy and Gibbs free energy of carbonyl sulfide remain elusive in the communality of science and engineering. Here, we report two analytical representations of the entropy and Gibbs free energy for carbonyl sulfide, and the prediction procedures only involve six molecular constants of the carbonyl sulfide molecule. In the temperature range from 300 to 6000 K, the average relative deviations of the predicted molar entropy and reduced Gibbs free energy values of carbonyl sulfide from the National Institute of Standards and Technology database are arrived at 0.150 and 0.189%, respectively.

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Gibbs free energy of gaseous phosphorus dimer

Cited by 129 publications

References 27 publications

DFT calculations to investigate silver ions as a virucide from SARS-CoV-2

DFT calculations to investigate silver ions as a virucide from SARS-CoV-2

Thermodynamic Properties for Carbon Dioxide

Predictions of Entropy and Gibbs Energy for Carbonyl Sulfide

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