首先通过makegraphinput构建MPNN的输入,包括node和edge两部分,有多少分子就有多少张图 node:一共有29个atom index,每个node的dimension是node_dim,所以有(分子数, 29,node_dim)的shape edge:有(分子数, 29*29,node_dim)的shape node主要是atom type特征, edge主要是coupling type, angle, bond特征 按照论文定义...
What is the hybridization and geometry of CCl4? What is the shape (molecular geometry) of BrF_3? Whats is the molecular shape of N2O using the VSEPR model? Give the molecular geometry for NH_3. What is the electron geometry and molecular geometry of the following compounds? (a) SF_6 (...
visualizehowatomsofmoleculesarearrangedinspace. Examples:Ball&stick,spacefilling,wiremodels. Theshapeofamolecule(moleculargeometry)isdescribedbythegeometricfigureformedwhentheatomicnucleiareimaginedtobejoinedinstraightlines. Examples:H---Cl,H---F,C---O,O---O,O---C---O Thebondangleisthegeometric...
The energy-efficient separation of chemical feedstocks is a major sustainability challenge. Porous extended frameworks such as zeolites or metal–organic frameworks are one potential solution to this problem. Here, we show that organic molecules, rather
2. Predict whether the following would be gas, liquid, or solid at room temperature: \\ NaF,\ CH_4,\ H_2S,\ O_2,\ N_2,\ Li_2CO_3 1- Average molecular speed in a sample of CH4 gas at a certain temperature is 685 m/s. The average molecular speed in a sam...
(b) acid or base treatment to provoke a structural rearrangement of the host28, (c) prolonged heating to cause the precipitation of the host48, (d) photoreduction of metal ions to disassemble metal-coordination-based supramolecular hosts49, (e) by transforming the shape of the cage in ...
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The modification of activated carbon fibres prepared from a commercial textile acrylic fibre into materials with monolithic shape using phenolic resin as binder was studied. The molecular sieving properties for the gas separations CO 2/CH 4 and O 2/N 2 were evaluated from the gas uptake volume ...
of the surface selectivity of the high silicazeolites as compared to the low silica zeolites has been studied exten-sively in this laboratory [39]. In the adsorption of H20, 02, andn—hexane, the hydrophilic NaX zeolite exhibits the near rectilinear typeI isotherm shape typical of zeolite ...
(2002) to examine the decomposition rate of CH4 hydrate which was adjusted by controlling the porous sediment parameters. Sun et al. (2005) also investigated the gas generation from sediments including methane hydrate by depressurisation. They noticed that the laboratory-scale tests were often ...