X L Zhu

Molecular dynamics simulations of the enhanced recovery of confined methane with carbon dioxide

For the first time, the enhanced recovery of confined methane (CH4) with carbon dioxide (CO2) is investigated through molecular dynamics simulations. The adsorption energy and configuration of CH4 and CO2 on the carbon surface were compared, which shows that CO2 is a good candidate in displacing confined CH4. The energy barrier required for displacing CH4 by CO2 injection was found to depend on the displacement angle. When CO2 approached vertically to the carbon surface, the displacement of CH4 occurred most easily. The curvature and size effects of the carbon nanopores on CH4 recovery were revealed and indicated that there exists an optimum pore size making the displacement occur most efficiently. The underlying mechanisms of these phenomena were uncovered. Our findings and related analyses may help to understand CO2 enhanced gas recovery from the atomic level and assist the future design in engineering.

Tuning structural and mechanical properties of two-dimensional molecular crystals: the roles of carbon side chains.

A key requirement for the future applicability of molecular electronics devices is a resilience of their properties to mechanical deformation. At present, however, there is no fundamental understanding of the origins of mechanical properties of molecular films. Here we use quinacridone, which possesses flexible carbon side chains, as a model molecular system to address this issue. Eight molecular configurations with different molecular coverage are identified by scanning tunneling microscopy. Theoretical calculations reveal quantitatively the roles of different molecule-molecule and molecule-substrate interactions and predict the observed sequence of configurations. Remarkably, we find that a single Youngs modulus applies for all configurations, the magnitude of which is controlled by side chain length, suggesting a versatile avenue for tuning not only the physical and chemical properties of molecular films but also their elastic properties.

Phase transitions of a water overlayer on charged graphene: from electromelting to electrofreezing

We show by using molecular dynamics simulations that a water overlayer on charged graphene experiences first-order ice-to-liquid (electromelting), and then liquid-to-ice (electrofreezing) phase transitions with the increase of the charge value. Corresponding to the ice-liquid-ice transition, the variations of the order parameters indicate an order-disorder-order transition. The key to this novel phenomenon is the surface charge induced change of the orientations of water dipoles, which leads to the change of the water-water interactions from being attractive to repulsive at a critical charge value qc. To further uncover how the orientations of water dipoles influence the interaction strength between water molecules, a theoretical model considering both the Coulomb and van der Waals interactions is established. The results show that with the increase of the charge value, the interaction strength between water molecules decreases below qc, then increases above qc. These two inverse processes lead to electromelting and electrofreezing, respectively. Combining this model with the Eyring equation, the diffusion coefficient is obtained, the variation of which is in qualitative agreement with the simulation results. Our findings not only expand our knowledge of the graphene-water interface, but related analyses could also help recognize the controversial role of the surface charge or electric field in promoting phase transitions of water.

Capillary wave propagation during the delamination of graphene by the precursor films in electro-elasto-capillarity

Molecular dynamics simulations were carried out to explore the capillary wave propagation induced by the competition between one upper precursor film (PF) on the graphene and one lower PF on the substrate in electro-elasto-capillarity (EEC). During the wave propagation, the graphene was gradually delaminated from the substrate by the lower PF. The physics of the capillary wave was explored by the molecular kinetic theory. Besides, the dispersion relation of the wave was obtained theoretically. The theory showed that the wave was controlled by the driving work difference of the two PFs. Simulating the EEC process under different electric field intensities (E), the wave velocity was found insensitive to E. We hope this research could expand our knowledge on the wetting, electrowetting and EEC. As a potential application, the electrowetting of the PF between the graphene and the substrate is a promising candidate for delaminating graphene from substrate.

A Progress Report of 320 kV Multi-discipline Research Platform for Highly Charged Ions

A dedicated platform for multi-disciplinary research with highly charged ions has been constructed, and an all-permanent magnet ECR ion source was built and installed in the beamline. Five experimental terminals are established for interdisciplinary Research. The high voltage supplied to the platform has reached 320 kV. The commissioning of the platform is successful, different ion beams have been provided for experimental studies, and the current status will be reported.

Study of dielectronic recombination at the CSRm using lithium-like Ar15+ ions

The main cooler storage ring (CSRm) of the HIRFL facility in Lanzhou, China is equipped with an electron-cooler and denotes an ideal platform for dielectronic recombination (DR) experiments. In order to fully understand our DR experimental setup and especially the electron energy detuning system, we have performed a DR calibration experiment using the Li-like argon ions at the CSRm because Ar15+ has a simple electronic structure and the DR spectrum can be calculated with an ultra-high precision and be compared with the existing experimental data. The experiment was carried out over the center-of-mass energy range 0–32 eV that includes all DR resonance associated with 2S1/2 → 2p1/2 and most of the 2S1/2 → 2p3/2 excitations. We present the details of the experimental technique and the DR experimental resonance spectrum of the Ar15+.

The first test experiment performed at the electron cooler of storage rings in Lanzhou

The cooler storage ring (CSR) project was launched in 2000 at the Institute of Modern Physics, Chinese Academy of Sciences, Lanzhou. In 2007, the installation was completed and the commissioning of CSRs gained great success, a new highly precise generation of collision experiments will become accessible even for the heaviest ion species. A commissioning RR experiment was performed at the electron cooler with Ar18+ ions, the results are reported. And the further development of the experiments at cooler will be discussed.

Signatures of the projectile electron–target core elastic scattering in Ar (e, 2e) reactions at low and intermediate impact energies

The momentum distributions of the recoil ions Ar+ in Ar (e, 2e) reactions are obtained at incident electron energies from 80 to 220 eV by using the reaction microscope. The contributions of large longitudinal momentum corresponding to the large scattering angle are significant. By comparing the single differential cross sections of the Ar (e, 2e) with those of the electron–argon elastic scattering process, it is concluded that the elastic scattering between the incident electron and the target core plays an important role in the large angle ionization scattering process, and the additional phase shift introduced by the ionized electron results in the disappearance of the sharp minimum that was observed in the elastic scattering. A qualitative explanation of the bigger relative contributions of recoil ions with large longitudinal momenta in Ne (e, 2e) compared to the case in Ar (e, 2e) is given.

Excitation and dissociation of tungsten hexacarbonyl W(CO)6: statistical and nonstatistical dissociation processes.

We have studied the excitation and dissociation processes of the molecule W(CO)(6) in collisions with low kinetic energy (3 keV) protons, monocharged fluorine, and chlorine ions using double charge transfer spectroscopy. By analyzing the kinetic energy loss of the projectile anions, we measured the excitation energy distribution of the produced transient dications W(CO)(6)(2+). By coincidence measurements between the anions and the stable or fragments of W(CO)(6)(2+), we determined the energy distribution for each dissociation channel. Based on the experimental data, the emission of the first CO was tentatively attributed to a nonstatistical direct dissociation process and the emission of the second or more CO ligands was attributed to the statistical dissociation processes. The dissociation energies for the successive breaking of the W-CO bond were estimated using a cascade model. The ratio between charge separation and evaporation (by the loss of CO(+) and CO, respectively) channels was estimated to be 6% in the case of Cl(+) impact.

Observation of atomic-size Fraunhofer-type diffraction for single electron capture in He2+ + He collision

Using a reaction microscope in Lanzhou (ReMiLa), clear oscillation structures in an angular distribution of projectile for the He2+ + He (1s2) → He+ (1s) + He+ (1s) reaction are observed. By analogy with Fraunhofer diffraction of light, the oscillation structures are attributed to the diffraction of incident ions on target atoms. On the basis of a molecular Coulombic over-barrier model and a two-state model, we calculate the radius of the circular aperture, with which the angular spacing and fringe position of the diffraction pattern are predicted. By comparing with the measured values, we find that the two-state model could well estimate the range of impact parameters in which an electron is captured with a great probability.