Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some m...Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.展开更多
The diffusion behavior of polyelectrolytes in dilute salt-free solution is studied through a hybrid mesoscale simulation technique that combines the molecular dynamics method and the multiparticle collision dynamics a...The diffusion behavior of polyelectrolytes in dilute salt-free solution is studied through a hybrid mesoscale simulation technique that combines the molecular dynamics method and the multiparticle collision dynamics approach.To elucidate the effects of hydrodynamic interactions(HI),we compare results for hydrodynamic and random solvents.When HI are taken into account,we find that the chain diffusivity decreases initially and then increases gradually with the increasing strength of the Coulomb interaction.By contrast,when HI are switched off,the electrostatic-dependent diffusivity shows three distinct regions,and a plateau of approximately constant diffusivity manifests between two decreasing regions.The findings reveal that the dynamics of polyelectrolytes in dilute solution depend on the coupling effects of hydrodynamic and Coulomb interactions,and that these dynamics can be understood by considering the conformational changes of chains,the counterion condensation,and the dynamics of counterions.展开更多
基金Acknowledgments： This work was supported by the National Natural Science Foundation of China （No.91027044） and the Ministry of Science and Technology （No.2011CB808505）.
文摘Benzene dimer （bz2） is the simplest prototype of the π-π interactions. Such interactions are ubiquitous in diverse areas of science and molecular engineering. In the present work, we have made assessment on some modern density functional methods including B97-D, BLYP-D3, M06-2X, XYG3, and force field models including CHARMM, AMBER, MM3, AMOEBA on six important interaction modes of bz2. Our results not only highlight the usefulness of these cost-effective methods, which can be used as economic substitutes of the expensive CCSD（T） for complex real-world systems, but also indicate their weakness in the description of the π-π interactions, which points to the future direction for further improvements.
基金supported by the National Basic Research Program of China(2012CB821500 and 2010CB631102)the National Natural Science Foundation of China(21274153)+1 种基金the support of the National Natural Science Foundation of China(21120102037)Computing Center of Jilin Province for essential support
文摘The diffusion behavior of polyelectrolytes in dilute salt-free solution is studied through a hybrid mesoscale simulation technique that combines the molecular dynamics method and the multiparticle collision dynamics approach.To elucidate the effects of hydrodynamic interactions(HI),we compare results for hydrodynamic and random solvents.When HI are taken into account,we find that the chain diffusivity decreases initially and then increases gradually with the increasing strength of the Coulomb interaction.By contrast,when HI are switched off,the electrostatic-dependent diffusivity shows three distinct regions,and a plateau of approximately constant diffusivity manifests between two decreasing regions.The findings reveal that the dynamics of polyelectrolytes in dilute solution depend on the coupling effects of hydrodynamic and Coulomb interactions,and that these dynamics can be understood by considering the conformational changes of chains,the counterion condensation,and the dynamics of counterions.
