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Single-component hydrocarbon fuel energy property prediction method based on corrected zero potential energy surface

A hydrocarbon fuel and prediction method technology, which is applied in the direction of chemical property prediction, etc., can solve problems such as limited working conditions, inability to know the calculation principle, and inability to obtain the energy properties of hydrocarbon fuels, achieving short time consumption, low calculation cost, The effect of high accuracy

Pending Publication Date: 2022-07-29
JIANGSU UNIV
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Problems solved by technology

The existing National Institute of Standards and Technology (NIST) database calculates the energy properties of various hydrocarbon fuels. It is recognized as a relatively comprehensive database of energy properties, but the working conditions involved are limited, and its calculation is not known. principle, the energy properties of hydrocarbon fuels after the critical state cannot be obtained

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  • Single-component hydrocarbon fuel energy property prediction method based on corrected zero potential energy surface
  • Single-component hydrocarbon fuel energy property prediction method based on corrected zero potential energy surface
  • Single-component hydrocarbon fuel energy property prediction method based on corrected zero potential energy surface

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Embodiment Construction

[0039] In order to make the objectives, technical solutions and advantages of the present invention clearer, the present invention will be further described in detail below with reference to the accompanying drawings and embodiments. It should be understood that the specific embodiments described herein are only used to explain the present invention, but not to limit the present invention.

[0040] Monocomponent hydrocarbon fuels include various paraffinic fuels, namely alkanes, alkenes, alkynes. In this embodiment, only n-heptane in the alkane is selected for detailed description. This method is also applicable to several other single-component hydrocarbon fuels.

[0041] The calculation and simulation of energy properties were carried out under the LAMMPS open source software using molecular dynamics method. The three energy properties were calculated using the same initial model and the same atomic force field (SKS combined atomic force field). Since the molecular chain o...

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Abstract

The invention discloses a single-component hydrocarbon fuel energy property prediction method based on a corrected zero potential energy surface, and the method comprises the steps: setting a temperature and pressure range of a single-component hydrocarbon fuel to be calculated and verified, and calculating all internal energy, enthalpy and entropy data of the single-component hydrocarbon fuel in the temperature and pressure range in simulation software; obtaining internal energy, enthalpy and entropy data of experimental measurement of the single-component hydrocarbon fuel within the same temperature and pressure range; determining a working condition of the single-component hydrocarbon fuel at a standard boiling point, and taking a position corresponding to the working condition as a new zero potential energy surface; and correcting the obtained internal energy, enthalpy and entropy data based on the new zero potential energy surface and the internal energy, enthalpy and entropy data measured by the single-component hydrocarbon fuel experiment to be calculated and verified. On the basis of the set temperature and pressure range of the single-component hydrocarbon fuel to be calculated and verified, the temperature and pressure range of the single-component hydrocarbon fuel is expanded, and then energy properties such as internal energy, enthalpy and entropy of the single-component hydrocarbon fuel in the wide temperature and pressure range are predicted.

Description

technical field [0001] The invention relates to the technical field of hydrocarbon fuels, in particular to a method for predicting the energy properties of single-component hydrocarbon fuels based on the corrected zero potential energy surface. Background technique [0002] Hydrocarbon fuel is a general term for compounds whose molecular formula only contains carbon atoms and hydrogen atoms. It is widely used in rocket engines, turbine engines, ramjets and other power machinery, and is one of the essential liquid fuels for energy power devices. [0003] However, with the proposal of the "dual carbon" goal, the realization of high-quality economic development and carbon peaking and carbon neutralization have put forward new requirements for the application of hydrocarbon fuel energy properties and the expansion of application conditions. When the temperature and pressure of the liquid fuel exceed a certain value, the gas-liquid interface disappears and becomes a homogeneous s...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30
CPCG16C20/30
Inventor 何志霞沈媛媛王楚翘钟汶君
Owner JIANGSU UNIV
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