It is important to understand the effects of demineralization on the reactivity of coal pyrolysis for demineralization coal in OCCSS systems.The molecular dynamics of the pyrolysis of ZD-R and ZD-D was investigated us...It is important to understand the effects of demineralization on the reactivity of coal pyrolysis for demineralization coal in OCCSS systems.The molecular dynamics of the pyrolysis of ZD-R and ZD-D was investigated using the ReaxFF MD method.It is indicated that the pyrolysis reactivity of ZD-D is enhanced.Acid demineralization treatment helps to enhance the cross-linking reaction of light tar C5-14 molecules in the main pyrolysis stage,generating light tar fragments with higher molecular mass.In the polycondensation pyrolysis stage,the acid demineralization treatment promotes the polycondensation reaction at high temperatures.The generation of H2 in ZD-R pyrolysis is primarily attributed to the N-H bond breaking in pyrrole at low temperatures.At high temperatures,it is predominantly associated with the hydrogen abstraction reaction between carboxyl functional groups and the dehydrogenation reaction of hydrogen bond breaking in the aliphatic hydrocarbon structures.H2O is primarily attributed to the reaction of the hydroxyl group on the carboxyl group.CO_(2) is always related to the carboxyl group.CO is mainly related to the reduction reaction of carbonyl group,carboxyl group,and CO_(2).During the initial pyrolysis stage of ZD-D after acid demineralization treatment,the hydrogen abstraction reaction of the carboxyl functional group and the generation of CO molecules by the methoxy group are enhanced.The generation of H2 by the aliphatic structure is enhanced in the main pyrolysis stage.The ring-opening reaction of the phenoxy group to generate CO in the polycondensation pyrolysis stage is also facilitated.展开更多
As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular...As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.展开更多
Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe struct...Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe structure was studied comprehensively using geomechanics,fault mechanics,elastic mechanics,and Coulomb's law of friction.First,using the centrifugal inertia force of Earth's rotation as a source,a mechanical model of N-S compression superimposed with W-E reverse torsion was established to explain the formation of the early Yima coal basin and Jurassic Yima Group coal measures.Second,an equation for the ultimate stress in the forming stage of F16 was derived using the plastic slip-line field theory and the parabolic Mohr failure criterion.Moreover,the distribution of ultimate stress and the geometric characteristics of the fault profile were obtained using the field model parameters.Finally,the stress field of F16 and the mechanical genesis of the large-scale reverse thrust sheet were discussed based on elastic mechanics theory and Coulomb's law of friction.The results show that the tectonic framework of the early Yima coal basin and the formation pattern of Jurassic Yima Group coal measures given by the model are consistent with the in-situ explorations.The geometric characteristics of the fault profile obtained by numerical calculation can better reflect the shape of F16 in its forming stage,and the mechanical genesis of the large-scale reverse thrust sheet also concurred with the field situations.Thus,this work can provide a foundation for further studies on the genesis of the thrust nappe structure,the mechanism of rock bursts induced by F16,and the characteristics of the residual stress field in the Yima mining area.展开更多
文摘It is important to understand the effects of demineralization on the reactivity of coal pyrolysis for demineralization coal in OCCSS systems.The molecular dynamics of the pyrolysis of ZD-R and ZD-D was investigated using the ReaxFF MD method.It is indicated that the pyrolysis reactivity of ZD-D is enhanced.Acid demineralization treatment helps to enhance the cross-linking reaction of light tar C5-14 molecules in the main pyrolysis stage,generating light tar fragments with higher molecular mass.In the polycondensation pyrolysis stage,the acid demineralization treatment promotes the polycondensation reaction at high temperatures.The generation of H2 in ZD-R pyrolysis is primarily attributed to the N-H bond breaking in pyrrole at low temperatures.At high temperatures,it is predominantly associated with the hydrogen abstraction reaction between carboxyl functional groups and the dehydrogenation reaction of hydrogen bond breaking in the aliphatic hydrocarbon structures.H2O is primarily attributed to the reaction of the hydroxyl group on the carboxyl group.CO_(2) is always related to the carboxyl group.CO is mainly related to the reduction reaction of carbonyl group,carboxyl group,and CO_(2).During the initial pyrolysis stage of ZD-D after acid demineralization treatment,the hydrogen abstraction reaction of the carboxyl functional group and the generation of CO molecules by the methoxy group are enhanced.The generation of H2 by the aliphatic structure is enhanced in the main pyrolysis stage.The ring-opening reaction of the phenoxy group to generate CO in the polycondensation pyrolysis stage is also facilitated.
基金supported by the CAS Project for Young Scientists in Basic Research(YSBR-005)the National Natural Science Foundation of China(22325304,22221003 and 22033007)We acknowledge the Supercomputing Center of USTC,Hefei Advanced Computing Center,Beijing PARATERA Tech Co.,Ltd.,for providing high-performance computing services。
文摘As the simplest hydrogen-bonded alcohol,liquid methanol has attracted intensive experimental and theoretical interest.However,theoretical investigations on this system have primarily relied on empirical intermolecular force fields or ab initio molecular dynamics with semilocal density functionals.Inspired by recent studies on bulk water using increasingly accurate machine learning force fields,we report a new machine learning force field for liquid methanol with a hybrid functional revPBE0 plus dispersion correction.Molecular dynamics simulations on this machine learning force field are orders of magnitude faster than ab initio molecular dynamics simulations,yielding the radial distribution functions,selfdiffusion coefficients,and hydrogen bond network properties with very small statistical errors.The resulting structural and dynamical properties are compared well with the experimental data,demonstrating the superior accuracy of this machine learning force field.This work represents a successful step toward a first-principles description of this benchmark system and showcases the general applicability of the machine learning force field in studying liquid systems.
基金Project(2010CB226805) supported by the National Basic Research Program of ChinaProject(CXLX13-949) supported by the Research and Innovation Project for College Graduates of Jiangsu Province,China+1 种基金Project(51174285) supported by the National Natural Science Foundation of ChinaProject(SZBF2011-6-B35) supported by the Priority Academic Program Development of Jiangsu Higher Education Institutions,China
文摘Considering the serious coal and rock dynamic disasters around the main slip plane called F16 in the coal mining area) of Henan Yima(China) thrust nappe structure,the mechanical genesis of the Yima thrust nappe structure was studied comprehensively using geomechanics,fault mechanics,elastic mechanics,and Coulomb's law of friction.First,using the centrifugal inertia force of Earth's rotation as a source,a mechanical model of N-S compression superimposed with W-E reverse torsion was established to explain the formation of the early Yima coal basin and Jurassic Yima Group coal measures.Second,an equation for the ultimate stress in the forming stage of F16 was derived using the plastic slip-line field theory and the parabolic Mohr failure criterion.Moreover,the distribution of ultimate stress and the geometric characteristics of the fault profile were obtained using the field model parameters.Finally,the stress field of F16 and the mechanical genesis of the large-scale reverse thrust sheet were discussed based on elastic mechanics theory and Coulomb's law of friction.The results show that the tectonic framework of the early Yima coal basin and the formation pattern of Jurassic Yima Group coal measures given by the model are consistent with the in-situ explorations.The geometric characteristics of the fault profile obtained by numerical calculation can better reflect the shape of F16 in its forming stage,and the mechanical genesis of the large-scale reverse thrust sheet also concurred with the field situations.Thus,this work can provide a foundation for further studies on the genesis of the thrust nappe structure,the mechanism of rock bursts induced by F16,and the characteristics of the residual stress field in the Yima mining area.
