The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structur...The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two transition states for isomerization reactions of H2Ge=CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.展开更多
A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high freque...A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high frequency of model updating in previous recursive PLS methods, a selective updating strategy was developed. The model adaptation is activated once the prediction error is larger than a preset threshold, or the model is kept unchanged.As a result, the frequency of model updating is reduced greatly, while the change of prediction accuracy is minor.The performance of the proposed model is better as compared with that of other PLS-based model. The compromise between prediction accuracy and real-time performance can be obtained by regulating the threshold. The guidelines to determine the model parameters are illustrated. In summary, the proposed SMW-PLS method can deal with the slow time-varying processes effectively.展开更多
文摘The novel carbenoid H2Ge=CLiF was studied by using the DFT B3LYP and QCISD methods. Geometry optimization calculations indicate that H2Ge=CLiF has three equilibrium configurations, in which the three-membered structure is the lowest in energy and thus the most stable. Two transition states for isomerization reactions of H2Ge=CLiF were located and the energy barriers were calculated. For the most stable one, the vibrational frequencies and infrared intensities were predicted.
基金Supported by the National Natural Science Foundation of China(61203133,61203072)the Open Project Program of the State Key Laboratory of Industrial Control Technology(ICT1214)
文摘A selective moving window partial least squares(SMW-PLS) soft sensor was proposed in this paper and applied to a hydro-isomerization process for on-line estimation of para-xylene(PX) content. Aiming at the high frequency of model updating in previous recursive PLS methods, a selective updating strategy was developed. The model adaptation is activated once the prediction error is larger than a preset threshold, or the model is kept unchanged.As a result, the frequency of model updating is reduced greatly, while the change of prediction accuracy is minor.The performance of the proposed model is better as compared with that of other PLS-based model. The compromise between prediction accuracy and real-time performance can be obtained by regulating the threshold. The guidelines to determine the model parameters are illustrated. In summary, the proposed SMW-PLS method can deal with the slow time-varying processes effectively.
