Methanol adsorption in zeolite and phosphorus modified zeolite has been investigated within the cluster model framework of quantum chemical calculation. Full optimization and frequency analysis of all cluster model ha...Methanol adsorption in zeolite and phosphorus modified zeolite has been investigated within the cluster model framework of quantum chemical calculation. Full optimization and frequency analysis of all cluster model have been carried out using Gaussian 94 soft package with Hartree-Fock method and B3LYP, B3P86 hybrid methods of density functional theory at 3-2 1 G, 6-31G basis set level for hydrogen atoms and 6-31G+(d) basis set level for the other atoms performed on small cluster model for CH3OH, H3Al(OH)SiH2(H2PO4), H3Al(OH)SiH2(H3SiO4), H3Al(OH-CH3OH)SiH2(H2PO4) and H3Al(OHCH3OH)SiH2(H3SiO4). The results show that phosphorus grafting in the zeolite framework has modified the chemical environment in the vicinity of the zeolite bridging hydroxyl. Phosphorus modification can enhance the acid strength of zeolite bridging hydroxyl, which was suggested by the lengthening of zeolite bridging hydroxyl O-H bond and the increasing methanol adsorption energy. This may be favorable to the initial CH3OCH3 formation in the methanol to gasoline (MTG) process.展开更多
Floorplanning is a critical phase in physical design of VLSI circuits. The stochastic optimization method is widely used to handle this NP-hard problem. The key to the floorplanning algorithm based on stochastic optim...Floorplanning is a critical phase in physical design of VLSI circuits. The stochastic optimization method is widely used to handle this NP-hard problem. The key to the floorplanning algorithm based on stochastic optimization is to encode the floorplan structure properly. In this paper, corner block list (CBL)-a new efficient topological representation for non-slicing floorplan-is proposed with applications to VLSI floorplan. Given a corner block list, it takes only linear time to construct the floorplan. In floorplanning of typical VLSI design, some blocks are required to satisfy some constraints in the final packing. Boundary constraint is one kind of those constraints to pack some blocks along the pre-specified boundaries of the final chip so that the blocks are easier to be connected to certain I/O pads. We implement the boundary constraint algorithm for general floorplan by extending CBL. Our contribution is to find the necessary and sufficient characterization of the blocks along the boundary represented by CBL. We can check the boundary constraints by scanning the intermediate solutions in linear time during the simulated annealing process and fix the corner block list in case the constraints are violated. The experiment results are demonstrated by several examples of MCNC benchmarks and the performance is remarkable.展开更多
基金the Doctor’s Foundation of University of Petroleum
文摘Methanol adsorption in zeolite and phosphorus modified zeolite has been investigated within the cluster model framework of quantum chemical calculation. Full optimization and frequency analysis of all cluster model have been carried out using Gaussian 94 soft package with Hartree-Fock method and B3LYP, B3P86 hybrid methods of density functional theory at 3-2 1 G, 6-31G basis set level for hydrogen atoms and 6-31G+(d) basis set level for the other atoms performed on small cluster model for CH3OH, H3Al(OH)SiH2(H2PO4), H3Al(OH)SiH2(H3SiO4), H3Al(OH-CH3OH)SiH2(H2PO4) and H3Al(OHCH3OH)SiH2(H3SiO4). The results show that phosphorus grafting in the zeolite framework has modified the chemical environment in the vicinity of the zeolite bridging hydroxyl. Phosphorus modification can enhance the acid strength of zeolite bridging hydroxyl, which was suggested by the lengthening of zeolite bridging hydroxyl O-H bond and the increasing methanol adsorption energy. This may be favorable to the initial CH3OCH3 formation in the methanol to gasoline (MTG) process.
文摘Floorplanning is a critical phase in physical design of VLSI circuits. The stochastic optimization method is widely used to handle this NP-hard problem. The key to the floorplanning algorithm based on stochastic optimization is to encode the floorplan structure properly. In this paper, corner block list (CBL)-a new efficient topological representation for non-slicing floorplan-is proposed with applications to VLSI floorplan. Given a corner block list, it takes only linear time to construct the floorplan. In floorplanning of typical VLSI design, some blocks are required to satisfy some constraints in the final packing. Boundary constraint is one kind of those constraints to pack some blocks along the pre-specified boundaries of the final chip so that the blocks are easier to be connected to certain I/O pads. We implement the boundary constraint algorithm for general floorplan by extending CBL. Our contribution is to find the necessary and sufficient characterization of the blocks along the boundary represented by CBL. We can check the boundary constraints by scanning the intermediate solutions in linear time during the simulated annealing process and fix the corner block list in case the constraints are violated. The experiment results are demonstrated by several examples of MCNC benchmarks and the performance is remarkable.
