两均匀带电半球壳静电相互作用力解法讨论

应用两种方法讨论了两均匀带电半球壳之间的静电相互作用问题．

Nanoscale Tail Aggregation in Ionic Liquids: Roles of Electrostatic and van der Waals Interactions

Nanoscale spatial heterogeneity in ionic liquids is formed by the aggregation of cationic tail groups. The electrostatic interactions between polar groups and the collective van der Waals interactions between nonpolar tail groups both contribute to the formation of tail domains, but the degrees of their contributions were unknown. In this work, by applying a strong external electric field to effectively overpower the electrostatic interactions between polar groups, we have determined that the tail aggregation is majorly attributed to the electrostatic interactions and the van der Waals interactions only have minor influence on the spatial heterogeneity phenomenon of ionic liquids.

Flotation separation of calcareous minerals using didodecyldimethylammonium chloride as a collector

The flotation separation of scheelite from fluorite and calcite using dodecyltrimethylammonium chloride （DTAC）, dodecyldimethylbenzylammonium chloride （DDBAC）, or didodecyldimethylammonium chloride （DDDAC） as the collector has been investigated. The results show that the selectivity of these collectors for these three calcareous minerals falls in the order： DDDAC 〉 DDBAC 〉 DTAC. A significantly different flotation response of scheelite compared to the other two calcareous minerals was observed over the pH range from 7 to 8 for DDDAC as the collector. A concentrate containing 41.40% W03 could be produced from a feed mixture containing 23.22% WO3 at the DDDAC concentration of 4.0× 10^-4 mol/L. The WO3 recovery was 92.92% under these conditions. The results of zeta potential measurements suggest that electrostatic interactions are the main forces between DDDAC and the minerals. When the concentration of DDDAC is from 2× 10^-4 to 4×10-3 mol/L large differences in adsorption density, and adsorption kinetics, of DDDAC onto scheelite, calcite, and fluorite provide desirable conditions for achieving high selectivity.

Multiple Image Method for the Two Conductor Spheres in a Uniform Electrostatic Field

A method using multiple mirror images of point charges is put forward to analyze the polarization of two identical conductor spheres in a uniform electrostatic field.By use of the method,the electric field distribution and the interaction force between two spheres can be calculated accurately even for very small gap between two spheres.Our results show that the magnitude of the product of the gap between two spheres and the local electric field in the center of the gap is approximately in the same order and the interaction between two spheres increases very fast as the two spheres are close to each other.We also show that the interaction force between two conductor spheres is almost same with that between two dielectric spheres with high permittivity.

Exploring the binding mechanism of thioflavin-T to the β-amyloid peptide by blind docking method

Using blind dock method,we find that thioflavin-T(ThT) can bind to both monomers and fibrils of the full-length β-amyloid peptide(Aβ1-42) and has a higher binding affinity to the fibrils.It is shown that the hydrophobic interaction between the ligand(ThT) and substrate(Aβ1-42) are stronger than hydrogen bonds.Furthermore,ThT tends to be located near the C-terminus of Aβ monomer through hydrophobic and electrostatic interactions,while it tends to contact the residues Met35 and Gly27 of the fibril surface mainly through hydrophobic interaction.Finally,according to the docking results and ThT fluorescence assay,a kinetic equation is proposed to deduce the aggregation rate coefficient of Aβ1-42.

The effect of electric charge on the mechanical properties of graphene

The effect of electric charge on the mechanical properties of graphene under tensile loading is investigated by using molecular dynamics method.A modified atomistic moment method based on the classical electrostatics theory is proposed to obtain the distribution of extra charges induced by an external electric field and net electric charges stored in graphene.The electrostatic interactions between charged atoms are calculated using the coulomb law.The results show that the Young's modulus and the critical fracture stress under uniaxial tension decrease with the increase of electric potential and net charges on graphene.The failure of graphene induced by electric charges is found to be controlled by charge level.The results indicate that the carbon-carbon bonds at the edge of graphene will break first.

Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

Apparent polarization energy of the localized charge in organic solids consists of electronic polarization energy, permanent electrostatic interactions, and inter/intra molecular relaxation energies. The effective electronic polarization energies for an electron/hole carrier were successfully estimated by AMOEBA polarizable force field in naphthalene molecular crystals. Both electronic polarization energy and permanent electrostatic interaction were in agreement with the preview experimental values. In addition, the influence of the multipoles from different distributed mutipole analysis （DMA） fitting options on the electro- static interactions are discussed in this paper. We found that the multipoles obtained from Gauss-Hermite quadrature without diffuse function or grid-based quadrature with 0.325 A H atomic radius will give reasonable electronic polarization energies and permanent interactions for electron and hole carriers.

Interaction specific binding hotspots in Endonuclease colicin-immunity protein complex from MD simulations

The binding of Endonuclease colicin 9 (E9) by Immunity protein 9 (Im9) was found to involve some hotspots from helix III of Im9 on protein-protein interface that contribute the dominant binding energy to the complex.In the current work,MD simulations of the WT and three hotspot mutants (D51A,Y54A and Y55A of Im9) of the E9-Im9 complexes were carried out to investigate specific interaction mechanisms of these three hotspot residues.The changes of binding energy between the WT and mutants of the complex were computed by the MM/PBSA method using a polarized force field and were in excellent agreement with experiment values,verifying that these three residues were indeed hotspots of the binding complex.Energy decomposition analysis revealed that binding by D51 to E9 was dominated by electrostatic interaction due to the presence of the carboxyl group of Asp51 which hydrogen bonds to K89.For binding by hotspots Y54 and Y55,van der Waals interaction from the aromatic side chain of tyrosine provided the dominant interaction.For comparison,calculation by using the standard (nonpolarizable) AMBER99SB force field produced binding energy changes from these mutations in opposite direction to the experimental observation.Dynamic hydrogen bond analysis showed that conformations sampled from MD simulation in the standard AMBER force field were distorted from the native state and they disrupted the inter-protein hydrogen bond network of the protein-protein complex.The current work further demonstrated that electrostatic polarization plays a critical role in modulating protein-protein binding.