QM(DFT) and MD studies on formation mechanisms of C_(60) fullerenes

One of the most puzzling aspects of fullerenes is how such complicated symmetric molecules are formed from a gas of atomic carbons, namely, the atomistic or chemical mechanisms. Are the atoms added one by one or as molecules (C2, C3)? Is there a critical nucleus beyond which formation proceeds at gas kinetic rates? What determines the balance between forming buckyballs, buckytubes, graphite and soot? The answer to these questions is extremely important in manipulating the systems to achieve particular products. A difficulty in current experiments is that the products can only be detected on time scales of microseconds long after many of the important formation steps have been completed. Consequently, it is necessary to use simulations, quantum mechanics and molecular dynamics, to determine these initial states. Experiments serve to provide the boundary conditions that severely limit the possibilities. Using quantum mechanical methods (density functional theory (DFT)) we derived a force field (MSXX FF) to describe one-dimensional (rings) and two-dimensional (fullerene) carbon molecules. Combining DFT with the MSXX FF, we calculated the energetics for the ring fusion spiral zipper (RFSZ) mechanism for formation of C60 fullerenes. Our results shows that the RFSZ mechanism is consistent with the quantum mechanics (with a slight modification for some of the intermediates)

Evolution of pore structure, submaceral composition and produced gases of two Chinese coals during thermal treatment

This research was funded by the Research Program for Excellent Doctoral Dissertation Supervisor of Beijing (grant no. YB20101141501), the Fundamental Research Funds for Central Universities (grant no. 35832015136) and Key Project of Coal-based Science and Technology in Shanxi Province-CBM accumulation model and reservoir evaluation in Shanxi province (grant no. MQ2014-01).Peer reviewedPostprin

Equilibrium Analysis of Channel Structure Strategies in Uncertain Environment

Abstract In this paper, we consider a pricing decision problem with two competing supply chains which distribute differentiated but competing products in the same market. Each chain can be vertically integrated or decentralized based on the choice of the manufacturer. The manufacturing costs, sales costs and consumer demands are characterized as uncertain variables, whose distributions are estimated by experienced experts. Meanwhile, uncertainty theory and game theory are employed to formulate the pricing decision problems. The equilibrium behaviors (how the supply chain members make their own pricing decisions on wholesale prices and retailer markups) at operational level under three possible scenarios are derived. Numerical experiments are also given to explore the impacts of the parameters’ uncertain degrees on supply chain members’ pricing decisions. The results demonstrate that the supply chain uncertain factors have great influences on equilibrium prices. In addition, we also evaluate the effects of competing intensity (substitutability) of the two products on the strategy behaviors, vertically integrated channel strategy versus decentralized strategy, of the manufacturers. It is found that the manufacturers are better off to distribute their products through a decentralized channel rather than an integrated one when the substitutability is greater than some value. Besides, the uncertain factors in the supply chain might reduce the value contrast to the one in deterministic case. Some other interesting managerial highlights are also provided in this paper

Nuclear symmetry potential in the relativistic impulse approximation

Using the relativistic impulse approximation with the Love-Franey \textsl{NN} scattering amplitude developed by Murdock and Horowitz, we investigate the low-energy (100 MeV$\leq E_{\mathrm{kin}}\leq 400$ MeV) behavior of the nucleon Dirac optical potential, the Schr\"{o}dinger-equivalent potential, and the nuclear symmetry potential in isospin asymmetric nuclear matter. We find that the nuclear symmetry potential at fixed baryon density decreases with increasing nucleon energy. In particular, the nuclear symmetry potential at saturation density changes from positive to negative values at nucleon kinetic energy of about 200 MeV. Furthermore,the obtained energy and density dependence of the nuclear symmetry potential is consistent with those of the isospin- and momentum-dependent MDI interaction with $x=0$, which has been found to describe reasonably both the isospin diffusion data from heavy-ion collisions and the empirical neutron-skin thickness of $^{208}$Pb.Comment: 8 pages, 5 figures, revised version to appear in PR