Molecular Simulation Of Structural Models Of Tongting Coal Loose Medium Component And Dense Medium Component

In order to clear the chemical structure of coal and its energy interaction mechanism at the molecular level,this article takes the coal embedded structure model theory as a guide,take the loose medium component and dense medium component as research objects,and combines the previous experimental phenomena,to study the loose medium component and dense medium component of micro-nano particles.First,establish multi-molecular aggregates with their respective framework structures,and perform molecular mechanics and molecular dynamics simulations to obtain the spatial network configuration of the structurally stable aggregates,and analyze the energy composition and its mechanism of action.Then,an initial exploration of the filled small molecules in the sparse middle mass group was carried out.Taking the framework structure of the loose medium component as the object,the macro-regular Monte Carlo calculation simulation was used to study its agglomerates on single-molecule toluene?C₇H₈?,positive saturated adsorption characteristics of n-decane(C₁₀H₂₂),heptanol(C₇H₁₆O)and binary component C₁₀H₂₂/C₇H₈.The results show:Under the transmission electron microscope,the micro-nano granular the loose medium component and dense medium component mesoporous framework of different sizes are presented.After the molecular mechanics and molecular dynamics simulations,the molecular structure model of the mesoporous and mesoporous framework of loose medium component is shown as larger particles.The loose medium component is indeed an aggregated substance,and the stable agglomeration structure of the loose medium component framework is formed by the aggregation of 10 or 12 framework single molecules,while the dense medium component framework cannot form a multimolecular aggregate,only a single framework molecule form exists steadily.Through density simulation,the density of the framework aggregates in the loose medium component are 1.45 g/cm³,and the single molecular density of the framework in the dense medium component is 1.25 g/cm³,which is consistent with or close to the true density of the experiment.The adsorption saturation amount of the framework agglomerates for single component toluene?C₇H₈?,n-decane(C₁₀H₂₂)and heptanol(C₇H₁₆O)are 27 molecular,4 molecular,and 11 molecular,respectively.For the binary component C₁₀H₂₂/C₇H₈,The adsorption saturations are 5 molecular and 8 molecular,respectively.The adsorption energy of C₇H₈ and C₁₀H₂₂ is composed of van der Waals energy and electrostatic potential energy,while C₇H₁₆O contains van der Waals energy,electrostatic potential energy,and hydrogen bonding energy because of its structure containing-OH.The adsorbate is preferentially adsorbed on the boundary with large free energy,and then enters the framework structure.There are two mechanisms of adsorption at the boundary:energy-effect adsorption in the early stage,that is,the adsorbent preferentially occupies a favorable adsorption point;later stage,accumulation effect adsorption,that is,relying on intermolecular forces to achieve adsorption.When performing multi-component adsorption,the adsorbate and the adsorbate compete with each other,and the adsorption produces selectivity.There are 46 figures,16 tables and 84 references in the paper.