In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the s...In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the surface of tension. In recent years, the magnitude, expression, and sign of the Tolman length remain an open question. An incompressible and homogeneous liquid droplet model is proposed and the approximate expression and sign for Tolman length are derived in this paper. We obtain the relation between Tolman length and the radius of the surface of tension(R_(s)) and found that they increase with the Rs decreasing. The Tolman length of plane surface tends to zero. Taking argon for example, molecular dynamics simulation is carried out by using the Lennard–Jones(LJ) potential between atoms at a temperature of 90 K. Five simulated systems are used, with numbers of argon atoms being 10140, 10935, 11760, 13500, and 15360, respectively. By methods of theoretical study and molecular dynamics simulation, we find that the calculated value of Tolman length is more than zero, and it decreases as the size is increased among the whole size range. The value of surface tension increases with the radius of the surface of tension increasing, which is consistent with Tolman’s theory. These conclusions are significant for studying the size dependence of the surface tension.展开更多
The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dyna...The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.展开更多
The Tolman length δ 0 of a liquid with a plane surface has attracted increasing theoretical attention in recent years,but the expression of Tolman length in terms of observable quantities is still not very clear.In 2...The Tolman length δ 0 of a liquid with a plane surface has attracted increasing theoretical attention in recent years,but the expression of Tolman length in terms of observable quantities is still not very clear.In 2001,Bartell gave a simple expression of Tolman length δ 0 in terms of isothermal compressibility.However,this expression predicts that Tolman length is always negative,which is contrary to the results of molecular dynamics simulations（MDS） for simple liquids.In this paper,this contradiction is analyzed and the reason for the discrepancy in the sign is found.In addition,we introduce a new expression of Tolman length in terms of isothermal compressibility for simple fluids not near the critical points under some weak restrictions.The Tolman length of simple liquids calculated by using this formula is consistent with that obtained using MDS regarding the sign.展开更多
基金Project supported by the National Key Research and Development Program of China(Grant No.2016YFB0700500)the Scientific Research and Innovation Team of Cangzhou Normal University,China(Grant No.cxtdl1907)+2 种基金the Key Scientific Study Program of Hebei Provincial Higher Education Institution,China(Grant No.ZD2020410)the Cangzhou Natural Science Foundation,China(Grant No.197000001)the General Scientific Research Fund Project of Cangzhou Normal University,China(Grant No.xnjjl1906)。
文摘In 1949, Tolman found the relation between the surface tension and Tolman length, which determines the dimensional effect of the surface tension. Tolman length is the difference between the equimolar surface and the surface of tension. In recent years, the magnitude, expression, and sign of the Tolman length remain an open question. An incompressible and homogeneous liquid droplet model is proposed and the approximate expression and sign for Tolman length are derived in this paper. We obtain the relation between Tolman length and the radius of the surface of tension(R_(s)) and found that they increase with the Rs decreasing. The Tolman length of plane surface tends to zero. Taking argon for example, molecular dynamics simulation is carried out by using the Lennard–Jones(LJ) potential between atoms at a temperature of 90 K. Five simulated systems are used, with numbers of argon atoms being 10140, 10935, 11760, 13500, and 15360, respectively. By methods of theoretical study and molecular dynamics simulation, we find that the calculated value of Tolman length is more than zero, and it decreases as the size is increased among the whole size range. The value of surface tension increases with the radius of the surface of tension increasing, which is consistent with Tolman’s theory. These conclusions are significant for studying the size dependence of the surface tension.
基金Project supported by the National Natural Science Foundation of China(Grant No.11072242)
文摘The effects of the diameters of single-walled carbon nanotubes （SWCNTs） （7.83A to 27.40A） and temperature （20 K-45 K） on the equilibrium structure of an argon cluster are systematically studied by molecular dynamics simulation with consideration of the SWCNTs to be fixed. Since the diameters of SWCNTs with different chiralities increase when temperature is fixed at 20 K, the equilibrium structures of the argon cluster transform from monoatomic chains to helical and then to multishell coaxial cylinders. Chirality has almost no noticeable influence on these cylindrosymmetric structures. The effects of temperature and a non-equilibrium sudden heating process on the structures of argon clusters in SWCNTs are also studied by molecular dynamics simulation.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11072242)
文摘The Tolman length δ 0 of a liquid with a plane surface has attracted increasing theoretical attention in recent years,but the expression of Tolman length in terms of observable quantities is still not very clear.In 2001,Bartell gave a simple expression of Tolman length δ 0 in terms of isothermal compressibility.However,this expression predicts that Tolman length is always negative,which is contrary to the results of molecular dynamics simulations（MDS） for simple liquids.In this paper,this contradiction is analyzed and the reason for the discrepancy in the sign is found.In addition,we introduce a new expression of Tolman length in terms of isothermal compressibility for simple fluids not near the critical points under some weak restrictions.The Tolman length of simple liquids calculated by using this formula is consistent with that obtained using MDS regarding the sign.
