Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment...Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment, orbital energy level distribution, infrared spectra and dissociation properties of disulfur dichloride molecule under different external fields are obtained by using the density functional theory at the B3LYP/6-311++G(d, p) basis set level. In addition, ultraviolet-visible absorption spectra of the molecule in different electric fields are studied with configuration interaction-single excitation(CIS)/6-311++G(d, p) method. According to the results, it has been found that as the electric field exerted along the positive direction of the z-axis increases, the two sulfur-chlorine(S-Cl) bond lengths become longer and tend to break, while the sulfur-sulfur(S-S) bond length becomes shorter and the energy gap decreases. The infrared spectrum and ultraviolet-visible absorption spectra both exhibit red shift under electric field. Moreover, by scanning the potential energy surface of disulfur dichloride about S-Cl bond, the dissociation barrier decreases with the increase of positive electric field. When the external electric field arrives at 0.040 atomic units, the barrier disappears, meaning the dissociation of disulfur dichloride. The present results offer an important reference to further study of disulfur dichloride.展开更多
Experiments on grouting-reinforced rock mass specimens with different particle sizes and features were carried out in this study to examine the effects of grouting reinforcement on the load-bearing characteristics of ...Experiments on grouting-reinforced rock mass specimens with different particle sizes and features were carried out in this study to examine the effects of grouting reinforcement on the load-bearing characteristics of fractured rock mass.The strength and deformation features of grouting-reinforced rock mass were analyzed under different loading manners;the energy evolution mechanism of grouting-reinforced rock mass specimens with different particle sizes and features was investigated;the energy dissipation ratio and post-peak stress decreasing rate were employed to evaluate the bearing stability of grouting-reinforced rock mass.The results show that the strength and ductility of granite-reinforced rock mass(GRM)under biaxial loading are higher than that of sandstone-reinforced rock mass(SRM)under uniaxial loading.Besides,the energy evolution characteristics of grouting-reinforced rock mass under uniaxial and biaxial loading mainly could be divided into early,middle,and late stages.In the early stage,total,elastic,and dissipation energies were quite small with flatter curves;in the middle stage,elastic energy increased rapidly,whereas dissipation energy increased slowly;in the late stage,dissipation energy increased sharply.The energy dissipation ratio was used to represent the pre-peak plastic deformation.Under uniaxial loading,this ratio increased as the particle size increased and the pre-peak plastic deformation of grouting-reinforced rock mass became larger;under biaxial loading,it dropped as the particle size increased,and the pre-peak plastic deformation of grouting-reinforced rock mass became smaller.The post-peak stress decline rate A_(v) was used to assess the post-peak bearing performance of grouting-reinforced rock mass.Under uniaxial loading,parameter A_(v) exhibited reduction as the particle size kept increasing,and the ability of post-peak of grouting-reinforced rock mass to allow deformation development was greater,and the bearing capacity was greater;under biaxial loading,A_(v) increased with the particle size,and the ability of post-peak of grouting-reinforced rock mass to allow deformation development was low and the bearing capacity was reduced.The findings are considered instrumental in improving the stability of the roadway-surrounding rock by granite and sandstone grouting.展开更多
基金National Key R&D Program of China(2017YFC0212700)National Natural Science Foundation of China(11304157)+1 种基金“Six Talent Peaks”project in Jiangsu Province(2015-JNHB-011)College Students’Practice Innovation Training Program of Nuist(201810300033Z)
基金supported by the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province(No.18KJA140002)National Natural Science Foundation of China(Nos.11564040,21763027)+1 种基金Postgraduate Research&Practice Innovation Program of Jiangsu Province(No.KYCX18_1015)College Students’ Practice Innovation Training Program of Nuist(No.201810300033Z)
文摘Disulfur dichloride is a hazardous substance, which is irritating to the eyes. It is significant to study the physical and dissociation properties under external electric fields. The bond length, energy, dipole moment, orbital energy level distribution, infrared spectra and dissociation properties of disulfur dichloride molecule under different external fields are obtained by using the density functional theory at the B3LYP/6-311++G(d, p) basis set level. In addition, ultraviolet-visible absorption spectra of the molecule in different electric fields are studied with configuration interaction-single excitation(CIS)/6-311++G(d, p) method. According to the results, it has been found that as the electric field exerted along the positive direction of the z-axis increases, the two sulfur-chlorine(S-Cl) bond lengths become longer and tend to break, while the sulfur-sulfur(S-S) bond length becomes shorter and the energy gap decreases. The infrared spectrum and ultraviolet-visible absorption spectra both exhibit red shift under electric field. Moreover, by scanning the potential energy surface of disulfur dichloride about S-Cl bond, the dissociation barrier decreases with the increase of positive electric field. When the external electric field arrives at 0.040 atomic units, the barrier disappears, meaning the dissociation of disulfur dichloride. The present results offer an important reference to further study of disulfur dichloride.
基金Project(2023YFC2907600)supported by the National Key Research and Development Program of ChinaProject(202203a07020011)supported by the Major Science and Technology Projects of Anhui Province,China+4 种基金Project(T2021137)supported by the National Talent Project,ChinaProject(T000508)supported by the Leading Talent Project of the Special Support Plan of Anhui Province,ChinaProject(GXXT-2021-075)supported by the University Synergy Innovation Program of Anhui Province,ChinaProject(2022AH010053)supported by the Excellent Scientific Research and Innovation Team of Universities in Anhui Province,ChinaProject(2022CX1004)supported by the Anhui University of Science and Technology Postgraduate Innovation Fund Project,China。
文摘Experiments on grouting-reinforced rock mass specimens with different particle sizes and features were carried out in this study to examine the effects of grouting reinforcement on the load-bearing characteristics of fractured rock mass.The strength and deformation features of grouting-reinforced rock mass were analyzed under different loading manners;the energy evolution mechanism of grouting-reinforced rock mass specimens with different particle sizes and features was investigated;the energy dissipation ratio and post-peak stress decreasing rate were employed to evaluate the bearing stability of grouting-reinforced rock mass.The results show that the strength and ductility of granite-reinforced rock mass(GRM)under biaxial loading are higher than that of sandstone-reinforced rock mass(SRM)under uniaxial loading.Besides,the energy evolution characteristics of grouting-reinforced rock mass under uniaxial and biaxial loading mainly could be divided into early,middle,and late stages.In the early stage,total,elastic,and dissipation energies were quite small with flatter curves;in the middle stage,elastic energy increased rapidly,whereas dissipation energy increased slowly;in the late stage,dissipation energy increased sharply.The energy dissipation ratio was used to represent the pre-peak plastic deformation.Under uniaxial loading,this ratio increased as the particle size increased and the pre-peak plastic deformation of grouting-reinforced rock mass became larger;under biaxial loading,it dropped as the particle size increased,and the pre-peak plastic deformation of grouting-reinforced rock mass became smaller.The post-peak stress decline rate A_(v) was used to assess the post-peak bearing performance of grouting-reinforced rock mass.Under uniaxial loading,parameter A_(v) exhibited reduction as the particle size kept increasing,and the ability of post-peak of grouting-reinforced rock mass to allow deformation development was greater,and the bearing capacity was greater;under biaxial loading,A_(v) increased with the particle size,and the ability of post-peak of grouting-reinforced rock mass to allow deformation development was low and the bearing capacity was reduced.The findings are considered instrumental in improving the stability of the roadway-surrounding rock by granite and sandstone grouting.
