A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using...A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using the well-known EBU-Arrhenius model and the original second-order moment model. The comparison shows the advantage of the new model that it requires almost the same computational storage and time as that of the original second-order moment model, but its modeling results are in better agreement with experiments than those using other models. Hence, the new second-order moment model is promising in modeling turbulent combustion with NOx formation with finite reaction rate for engineering application.展开更多
The power performances of a point absorber wave energy converter(WEC)operating in a nonlinear multidirectional random sea are rigorously investigated.The absorbed power of the WEC Power-Take-Off system has been predic...The power performances of a point absorber wave energy converter(WEC)operating in a nonlinear multidirectional random sea are rigorously investigated.The absorbed power of the WEC Power-Take-Off system has been predicted by incorporating a second order random wave model into a nonlinear dynamic filter.This is a new approach,and,as the second order random wave model can be utilized to accurately simulate the nonlinear waves in an irregular sea,avoids the inaccuracies resulting from using a first order linear wave model in the simulation process.The predicted results have been systematically analyzed and compared,and the advantages of using this new approach have been convincingly substantiated.展开更多
A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concepts of particle large-scale fluctuation due to turbulence and particle small-scale flu...A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concepts of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision and through a unified treatment of these two kinds of fluctuations. The proposed model is used to simulate gas-particle flows in a channel and in a downer. Simulation results are in agreement with the experimental results reported in references and are near the results obtained using the sin- gle-scale second-order moment two-phase turbulence model superposed with a particle collision model （USM-θ model） in most regions.展开更多
To consider the effects of the interactions and interplay among microstructures, gradient-dependent models of second- and fourth-order are included in the widely used phenomenological Johnson-Cook model where the effe...To consider the effects of the interactions and interplay among microstructures, gradient-dependent models of second- and fourth-order are included in the widely used phenomenological Johnson-Cook model where the effects of strain-hardening, strain rate sensitivity, and thermal-softening are successfully described. The various parameters for 1006 steel, 4340 steel and S-7 tool steel are assigned. The distributions and evolutions of the local plastic shear strain and deformation in adiabatic shear band （ASB） are predicted. The calculated results of the second- and fourth- order gradient plasticity models are compared. S-7 tool steel possesses the steepest profile of local plastic shear strain in ASB, whereas 1006 steel has the least profile. The peak local plastic shear strain in ASB for S-7 tool steel is slightly higher than that for 4340 steel and is higher than that for 1006 steel. The extent of the nonlinear distribution of the local plastic shear deformation in ASB is more apparent for the S-7 tool steel, whereas it is the least apparent for 1006 steel. In fourth-order gradient plasticity model, the profile of the local plastic shear strain in the middle of ASB has a pronounced plateau whose width decreases with increasing average plastic shear strain, leading to a shrink of the portion of linear distribution of the profile of the local plastic shear deformation. When compared with the sec- ond-order gradient plasticity model, the fourth-order gradient plasticity model shows a lower peak local plastic shear strain in ASB and a higher magnitude of plastic shear deformation at the top or base of ASB, which is due to wider ASB. The present numerical results of the second- and fourth-order gradient plasticity models are consistent with the previous numerical and experimental results at least qualitatively.展开更多
With the two-scale expansion technique proposed by Yoshizawa,the turbulent fluctuating field is expanded around the isotropic field.At a low-order two-scale expansion,applying the mode coupling approximation in the Ya...With the two-scale expansion technique proposed by Yoshizawa,the turbulent fluctuating field is expanded around the isotropic field.At a low-order two-scale expansion,applying the mode coupling approximation in the Yakhot-Orszag renormalization group method to analyze the fluctuating field,the Reynolds-average terms in the Reynolds stress transport equation,such as the convective term,the pressure-gradient-velocity correlation term and the dissipation term,are modeled.Two numerical examples：turbulent flow past a backward-facing step and the fully developed flow in a rotating channel,are presented for testing the efficiency of the proposed second-order model.For these two numerical examples,the proposed model performs as well as the Gibson-Launder （GL） model,giving better prediction than the standard k-ε model,especially in the abilities to calculate the secondary flow in the backward-facing step flow and to capture the asymmetric turbulent structure caused by frame rotation.展开更多
The USM-θ model of Bingham fluid for dense two-phase turbulent flow was developed, which combines the second-order moment model for two-phase turbulence with the particle kinetic theory for the inter-particle collisi...The USM-θ model of Bingham fluid for dense two-phase turbulent flow was developed, which combines the second-order moment model for two-phase turbulence with the particle kinetic theory for the inter-particle collision. In this model, phases interaction and the extra term of Bingham fluid yield stress are taken into account. An algorithm for USM-θ model in dense two-phase flow was proposed, in which the influence of particle volume fraction is accounted for. This model was used to simulate turbulent flow of Bingham fluid single-phase and dense liquid-particle two-phase in pipe. It is shown USM-θ model has better prediction result than the five-equation model, in which the particle-particle collision is modeled by the particle kinetic theory, while the turbulence of both phase is simulated by the two-equation turbulence model. The USM-θ model was then used to simulate the dense two-phase turbulent up flow of Bingham fluid with particles. With the increasing of the yield stress, the velocities of Bingham and particle decrease near the pipe centre. Comparing the two-phase flow of Bingham-particle with that of liquid-particle, it is found the source term of yield stress has significant effect on flow.展开更多
A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concept of particle large-scale fluctuation due to turbulence and particle small-scale fluc...A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concept of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision. The proposed model is used to simulate gas-particle downer reactor flows. The computational results of both particle volume fraction and mean velocity are in agreement with the experimental results. After analyzing effects of empirical coefficient on prediction results, we can come to a conclusion that, inside the limit range of empirical coefficient, the predictions do not reveal a large sensitivity to the empirical coefficient in the downer reactor, but a relatively great change of the constants has important effect on the prediction.展开更多
We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating w...We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating wave approxi- mation. By comparing with the numerical results, we find that our approach works well when the frequency of the two-level system is much smaller than that of the bosonic mode.展开更多
This work presents a comprehensive second-order predictive modeling (PM) methodology based on the maximum entropy (MaxEnt) principle for obtaining best-estimate mean values and correlations for model responses and par...This work presents a comprehensive second-order predictive modeling (PM) methodology based on the maximum entropy (MaxEnt) principle for obtaining best-estimate mean values and correlations for model responses and parameters. This methodology is designated by the acronym 2<sup>nd</sup>-BERRU-PMP, where the attribute “2<sup>nd</sup>” indicates that this methodology incorporates second- order uncertainties (means and covariances) and second (and higher) order sensitivities of computed model responses to model parameters. The acronym BERRU stands for “Best-Estimate Results with Reduced Uncertainties” and the last letter (“P”) in the acronym indicates “probabilistic,” referring to the MaxEnt probabilistic inclusion of the computational model responses. This is in contradistinction to the 2<sup>nd</sup>-BERRU-PMD methodology, which deterministically combines the computed model responses with the experimental information, as presented in the accompanying work (Part I). Although both the 2<sup>nd</sup>-BERRU-PMP and the 2<sup>nd</sup>-BERRU-PMD methodologies yield expressions that include second (and higher) order sensitivities of responses to model parameters, the respective expressions for the predicted responses, for the calibrated predicted parameters and for their predicted uncertainties (covariances), are not identical to each other. Nevertheless, the results predicted by both the 2<sup>nd</sup>-BERRU-PMP and the 2<sup>nd</sup>-BERRU-PMD methodologies encompass, as particular cases, the results produced by the extant data assimilation and data adjustment procedures, which rely on the minimization, in a least-square sense, of a user-defined functional meant to represent the discrepancies between measured and computed model responses.展开更多
This work presents a comprehensive second-order predictive modeling (PM) methodology designated by the acronym 2<sup>nd</sup>-BERRU-PMD. The attribute “2<sup>nd</sup>” indicates that this met...This work presents a comprehensive second-order predictive modeling (PM) methodology designated by the acronym 2<sup>nd</sup>-BERRU-PMD. The attribute “2<sup>nd</sup>” indicates that this methodology incorporates second-order uncertainties (means and covariances) and second-order sensitivities of computed model responses to model parameters. The acronym BERRU stands for “Best- Estimate Results with Reduced Uncertainties” and the last letter (“D”) in the acronym indicates “deterministic,” referring to the deterministic inclusion of the computational model responses. The 2<sup>nd</sup>-BERRU-PMD methodology is fundamentally based on the maximum entropy (MaxEnt) principle. This principle is in contradistinction to the fundamental principle that underlies the extant data assimilation and/or adjustment procedures which minimize in a least-square sense a subjective user-defined functional which is meant to represent the discrepancies between measured and computed model responses. It is shown that the 2<sup>nd</sup>-BERRU-PMD methodology generalizes and extends current data assimilation and/or data adjustment procedures while overcoming the fundamental limitations of these procedures. In the accompanying work (Part II), the alternative framework for developing the “second- order MaxEnt predictive modelling methodology” is presented by incorporating probabilistically (as opposed to “deterministically”) the computed model responses.展开更多
This work illustrates the innovative results obtained by applying the recently developed the 2<sup>nd</sup>-order predictive modeling methodology called “2<sup>nd</sup>- BERRU-PM”, where the ...This work illustrates the innovative results obtained by applying the recently developed the 2<sup>nd</sup>-order predictive modeling methodology called “2<sup>nd</sup>- BERRU-PM”, where the acronym BERRU denotes “best-estimate results with reduced uncertainties” and “PM” denotes “predictive modeling.” The physical system selected for this illustrative application is a polyethylene-reflected plutonium (acronym: PERP) OECD/NEA reactor physics benchmark. This benchmark is modeled using the neutron transport Boltzmann equation (involving 21,976 uncertain parameters), the solution of which is representative of “large-scale computations.” The results obtained in this work confirm the fact that the 2<sup>nd</sup>-BERRU-PM methodology predicts best-estimate results that fall in between the corresponding computed and measured values, while reducing the predicted standard deviations of the predicted results to values smaller than either the experimentally measured or the computed values of the respective standard deviations. The obtained results also indicate that 2<sup>nd</sup>-order response sensitivities must always be included to quantify the need for including (or not) the 3<sup>rd</sup>- and/or 4<sup>th</sup>-order sensitivities. When the parameters are known with high precision, the contributions of the higher-order sensitivities diminish with increasing order, so that the inclusion of the 1<sup>st</sup>- and 2<sup>nd</sup>-order sensitivities may suffice for obtaining accurate predicted best- estimate response values and best-estimate standard deviations. On the other hand, when the parameters’ standard deviations are sufficiently large to approach (or be outside of) the radius of convergence of the multivariate Taylor-series which represents the response in the phase-space of model parameters, the contributions stemming from the 3<sup>rd</sup>- and even 4<sup>th</sup>-order sensitivities are necessary to ensure consistency between the computed and measured response. In such cases, the use of only the 1<sup>st</sup>-order sensitivities erroneously indicates that the computed results are inconsistent with the respective measured response. Ongoing research aims at extending the 2<sup>nd</sup>-BERRU-PM methodology to fourth-order, thus enabling the computation of third-order response correlations (skewness) and fourth-order response correlations (kurtosis).展开更多
This work presents the “Second-Order Comprehensive Adjoint Sensitivity Analysis Methodology (2<sup>nd</sup>-CASAM)” for the efficient and exact computation of 1<sup>st</sup>- and 2<sup>...This work presents the “Second-Order Comprehensive Adjoint Sensitivity Analysis Methodology (2<sup>nd</sup>-CASAM)” for the efficient and exact computation of 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to uncertain parameters and domain boundaries of linear systems. The model’s response (<em>i.e.</em>, model result of interest) is a generic nonlinear function of the model’s forward and adjoint state functions, and also depends on the imprecisely known boundaries and model parameters. In the practically important particular case when the response is a scalar-valued functional of the forward and adjoint state functions characterizing a model comprising N parameters, the 2<sup>nd</sup>-CASAM requires a single large-scale computation using the First-Level Adjoint Sensitivity System (1<sup>st</sup>-LASS) for obtaining all of the first-order response sensitivities, and at most N large-scale computations using the Second-Level Adjoint Sensitivity System (2<sup>nd</sup>-LASS) for obtaining exactly all of the second-order response sensitivities. In contradistinction, forward other methods would require (<em>N</em>2/2 + 3 <em>N</em>/2) large-scale computations for obtaining all of the first- and second-order sensitivities. This work also shows that constructing and solving the 2<sup>nd</sup>-LASS requires very little additional effort beyond the construction of the 1<sup>st</sup>-LASS needed for computing the first-order sensitivities. Solving the equations underlying the 1<sup>st</sup>-LASS and 2<sup>nd</sup>-LASS requires the same computational solvers as needed for solving (<em>i.e.</em>, “inverting”) either the forward or the adjoint linear operators underlying the initial model. Therefore, the same computer software and “solvers” used for solving the original system of equations can also be used for solving the 1<sup>st</sup>-LASS and the 2<sup>nd</sup>-LASS. Since neither the 1<sup>st</sup>-LASS nor the 2<sup>nd</sup>-LASS involves any differentials of the operators underlying the original system, the 1<sup>st</sup>-LASS is designated as a “<u>first-level</u>” (as opposed to a “first-order”) adjoint sensitivity system, while the 2<sup>nd</sup>-LASS is designated as a “<u>second-level</u>” (rather than a “second-order”) adjoint sensitivity system. Mixed second-order response sensitivities involving boundary parameters may arise from all source terms of the 2<sup>nd</sup>-LASS that involve the imprecisely known boundary parameters. Notably, the 2<sup>nd</sup>-LASS encompasses an automatic, inherent, and independent “solution verification” mechanism of the correctness and accuracy of the 2nd-level adjoint functions needed for the efficient and exact computation of the second-order sensitivities.展开更多
Based on the three-coupled-oscillator molecular model we proposed, the relation between the second-order susceptibilities of a chiral film and the molecular hyperpolarizabilities is given. The effect of microscopic pa...Based on the three-coupled-oscillator molecular model we proposed, the relation between the second-order susceptibilities of a chiral film and the molecular hyperpolarizabilities is given. The effect of microscopic parameters on the second-order susceptibilities is simulated numerically and the difference between the efficiencies of s-polarized secondharmonic fields induced by the left- and the right-handed circularly-polarized fundamental beams is discussed. The theoretical basis for studying second-order nonlinear optical properties of the chiral molecular media with a tripod-like structure is provided in this paper.展开更多
This work illustrates the application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a mathematical model that can simulate the evolution and/or tr...This work illustrates the application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a mathematical model that can simulate the evolution and/or transmission of particles in a heterogeneous medium. The model response is the value of the model’s state function (particle concentration or particle flux) at a point in phase-space, which would simulate a pointwise measurement of the respective state function. This paradigm model admits exact closed-form expressions for all of the 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to the model’s uncertain parameters and domain boundaries. These closed-form expressions can be used to verify the numerical results of production and/or commercial software, e.g., particle transport codes. Furthermore, this paradigm model comprises many uncertain parameters which have relative sensitivities of identical magnitudes. Therefore, this paradigm model could serve as a stringent benchmark for inter-comparing the performances of all deterministic and statistical sensitivity analysis methods, including the 2<sup>nd</sup>-CASAM.展开更多
This work continues the illustrative application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a benchmark mathematical model that can simulate th...This work continues the illustrative application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a benchmark mathematical model that can simulate the evolution and/or transmission of particles in a heterogeneous medium. The model response considered in this work is a reaction-rate detector response, which provides the average interactions of particles with the respective detector or, alternatively, the time-average of the concentration of a mixture of substances in a medium. The definition of this model response includes both uncertain boundary points of the benchmark, thereby providing both direct and indirect contributions to the response sensitivities stemming from the boundaries. The exact expressions for the 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to the boundary and model parameters obtained in this work can serve as stringent benchmarks for inter-comparing the performances of all (deterministic and statistical) sensitivity analysis methods.展开更多
基金The project sponsored by the Foundation for Doctorate Thesis of Tsinghua Universitythe National Key Project in 1999-2004 sponsored by the Ministry of Science and Technology of China
文摘A new second-order moment model for turbulent combustion is applied in the simulation of methane-air turbulent jet flame. The predicted results are compared with the experimental results and with those predicted using the well-known EBU-Arrhenius model and the original second-order moment model. The comparison shows the advantage of the new model that it requires almost the same computational storage and time as that of the original second-order moment model, but its modeling results are in better agreement with experiments than those using other models. Hence, the new second-order moment model is promising in modeling turbulent combustion with NOx formation with finite reaction rate for engineering application.
基金The National Natural Science Foundation of China under contract No.51979165。
文摘The power performances of a point absorber wave energy converter(WEC)operating in a nonlinear multidirectional random sea are rigorously investigated.The absorbed power of the WEC Power-Take-Off system has been predicted by incorporating a second order random wave model into a nonlinear dynamic filter.This is a new approach,and,as the second order random wave model can be utilized to accurately simulate the nonlinear waves in an irregular sea,avoids the inaccuracies resulting from using a first order linear wave model in the simulation process.The predicted results have been systematically analyzed and compared,and the advantages of using this new approach have been convincingly substantiated.
基金The project supported by the Special Funds for Major State Basic Research,China(G-1999-0222-08)the Postdoctoral Science Foundation(2004036239)
文摘A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concepts of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision and through a unified treatment of these two kinds of fluctuations. The proposed model is used to simulate gas-particle flows in a channel and in a downer. Simulation results are in agreement with the experimental results reported in references and are near the results obtained using the sin- gle-scale second-order moment two-phase turbulence model superposed with a particle collision model （USM-θ model） in most regions.
基金Item Sponsored by Educational Department of Liaoning Province of China (2004F052)
文摘To consider the effects of the interactions and interplay among microstructures, gradient-dependent models of second- and fourth-order are included in the widely used phenomenological Johnson-Cook model where the effects of strain-hardening, strain rate sensitivity, and thermal-softening are successfully described. The various parameters for 1006 steel, 4340 steel and S-7 tool steel are assigned. The distributions and evolutions of the local plastic shear strain and deformation in adiabatic shear band （ASB） are predicted. The calculated results of the second- and fourth- order gradient plasticity models are compared. S-7 tool steel possesses the steepest profile of local plastic shear strain in ASB, whereas 1006 steel has the least profile. The peak local plastic shear strain in ASB for S-7 tool steel is slightly higher than that for 4340 steel and is higher than that for 1006 steel. The extent of the nonlinear distribution of the local plastic shear deformation in ASB is more apparent for the S-7 tool steel, whereas it is the least apparent for 1006 steel. In fourth-order gradient plasticity model, the profile of the local plastic shear strain in the middle of ASB has a pronounced plateau whose width decreases with increasing average plastic shear strain, leading to a shrink of the portion of linear distribution of the profile of the local plastic shear deformation. When compared with the sec- ond-order gradient plasticity model, the fourth-order gradient plasticity model shows a lower peak local plastic shear strain in ASB and a higher magnitude of plastic shear deformation at the top or base of ASB, which is due to wider ASB. The present numerical results of the second- and fourth-order gradient plasticity models are consistent with the previous numerical and experimental results at least qualitatively.
基金supported by the National Natural Science Foundation of China (10872192)
文摘With the two-scale expansion technique proposed by Yoshizawa,the turbulent fluctuating field is expanded around the isotropic field.At a low-order two-scale expansion,applying the mode coupling approximation in the Yakhot-Orszag renormalization group method to analyze the fluctuating field,the Reynolds-average terms in the Reynolds stress transport equation,such as the convective term,the pressure-gradient-velocity correlation term and the dissipation term,are modeled.Two numerical examples：turbulent flow past a backward-facing step and the fully developed flow in a rotating channel,are presented for testing the efficiency of the proposed second-order model.For these two numerical examples,the proposed model performs as well as the Gibson-Launder （GL） model,giving better prediction than the standard k-ε model,especially in the abilities to calculate the secondary flow in the backward-facing step flow and to capture the asymmetric turbulent structure caused by frame rotation.
基金Project supported by the National Key Basic Research and Development Program of China(No.G1999-0222-08)
文摘The USM-θ model of Bingham fluid for dense two-phase turbulent flow was developed, which combines the second-order moment model for two-phase turbulence with the particle kinetic theory for the inter-particle collision. In this model, phases interaction and the extra term of Bingham fluid yield stress are taken into account. An algorithm for USM-θ model in dense two-phase flow was proposed, in which the influence of particle volume fraction is accounted for. This model was used to simulate turbulent flow of Bingham fluid single-phase and dense liquid-particle two-phase in pipe. It is shown USM-θ model has better prediction result than the five-equation model, in which the particle-particle collision is modeled by the particle kinetic theory, while the turbulence of both phase is simulated by the two-equation turbulence model. The USM-θ model was then used to simulate the dense two-phase turbulent up flow of Bingham fluid with particles. With the increasing of the yield stress, the velocities of Bingham and particle decrease near the pipe centre. Comparing the two-phase flow of Bingham-particle with that of liquid-particle, it is found the source term of yield stress has significant effect on flow.
基金Project supported by China Post-Doctoral Science Foundation(No.2004036239)
文摘A two-scale second-order moment two-phase turbulence model accounting for inter-particle collision is developed, based on the concept of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision. The proposed model is used to simulate gas-particle downer reactor flows. The computational results of both particle volume fraction and mean velocity are in agreement with the experimental results. After analyzing effects of empirical coefficient on prediction results, we can come to a conclusion that, inside the limit range of empirical coefficient, the predictions do not reveal a large sensitivity to the empirical coefficient in the downer reactor, but a relatively great change of the constants has important effect on the prediction.
基金Project supported by the National Natural Science Foundation of China(Grant Nos.10975181 and 11175247)the National Basic Research Program of China(Grant No.2012CB922104)
文摘We apply the second-order Born-Oppenheimer （BO） approximation to investigate the dynamics of the Rabi model, which describes the interaction between a two-level system and a single bosonic mode beyond the rotating wave approxi- mation. By comparing with the numerical results, we find that our approach works well when the frequency of the two-level system is much smaller than that of the bosonic mode.
文摘This work presents a comprehensive second-order predictive modeling (PM) methodology based on the maximum entropy (MaxEnt) principle for obtaining best-estimate mean values and correlations for model responses and parameters. This methodology is designated by the acronym 2<sup>nd</sup>-BERRU-PMP, where the attribute “2<sup>nd</sup>” indicates that this methodology incorporates second- order uncertainties (means and covariances) and second (and higher) order sensitivities of computed model responses to model parameters. The acronym BERRU stands for “Best-Estimate Results with Reduced Uncertainties” and the last letter (“P”) in the acronym indicates “probabilistic,” referring to the MaxEnt probabilistic inclusion of the computational model responses. This is in contradistinction to the 2<sup>nd</sup>-BERRU-PMD methodology, which deterministically combines the computed model responses with the experimental information, as presented in the accompanying work (Part I). Although both the 2<sup>nd</sup>-BERRU-PMP and the 2<sup>nd</sup>-BERRU-PMD methodologies yield expressions that include second (and higher) order sensitivities of responses to model parameters, the respective expressions for the predicted responses, for the calibrated predicted parameters and for their predicted uncertainties (covariances), are not identical to each other. Nevertheless, the results predicted by both the 2<sup>nd</sup>-BERRU-PMP and the 2<sup>nd</sup>-BERRU-PMD methodologies encompass, as particular cases, the results produced by the extant data assimilation and data adjustment procedures, which rely on the minimization, in a least-square sense, of a user-defined functional meant to represent the discrepancies between measured and computed model responses.
文摘This work presents a comprehensive second-order predictive modeling (PM) methodology designated by the acronym 2<sup>nd</sup>-BERRU-PMD. The attribute “2<sup>nd</sup>” indicates that this methodology incorporates second-order uncertainties (means and covariances) and second-order sensitivities of computed model responses to model parameters. The acronym BERRU stands for “Best- Estimate Results with Reduced Uncertainties” and the last letter (“D”) in the acronym indicates “deterministic,” referring to the deterministic inclusion of the computational model responses. The 2<sup>nd</sup>-BERRU-PMD methodology is fundamentally based on the maximum entropy (MaxEnt) principle. This principle is in contradistinction to the fundamental principle that underlies the extant data assimilation and/or adjustment procedures which minimize in a least-square sense a subjective user-defined functional which is meant to represent the discrepancies between measured and computed model responses. It is shown that the 2<sup>nd</sup>-BERRU-PMD methodology generalizes and extends current data assimilation and/or data adjustment procedures while overcoming the fundamental limitations of these procedures. In the accompanying work (Part II), the alternative framework for developing the “second- order MaxEnt predictive modelling methodology” is presented by incorporating probabilistically (as opposed to “deterministically”) the computed model responses.
文摘This work illustrates the innovative results obtained by applying the recently developed the 2<sup>nd</sup>-order predictive modeling methodology called “2<sup>nd</sup>- BERRU-PM”, where the acronym BERRU denotes “best-estimate results with reduced uncertainties” and “PM” denotes “predictive modeling.” The physical system selected for this illustrative application is a polyethylene-reflected plutonium (acronym: PERP) OECD/NEA reactor physics benchmark. This benchmark is modeled using the neutron transport Boltzmann equation (involving 21,976 uncertain parameters), the solution of which is representative of “large-scale computations.” The results obtained in this work confirm the fact that the 2<sup>nd</sup>-BERRU-PM methodology predicts best-estimate results that fall in between the corresponding computed and measured values, while reducing the predicted standard deviations of the predicted results to values smaller than either the experimentally measured or the computed values of the respective standard deviations. The obtained results also indicate that 2<sup>nd</sup>-order response sensitivities must always be included to quantify the need for including (or not) the 3<sup>rd</sup>- and/or 4<sup>th</sup>-order sensitivities. When the parameters are known with high precision, the contributions of the higher-order sensitivities diminish with increasing order, so that the inclusion of the 1<sup>st</sup>- and 2<sup>nd</sup>-order sensitivities may suffice for obtaining accurate predicted best- estimate response values and best-estimate standard deviations. On the other hand, when the parameters’ standard deviations are sufficiently large to approach (or be outside of) the radius of convergence of the multivariate Taylor-series which represents the response in the phase-space of model parameters, the contributions stemming from the 3<sup>rd</sup>- and even 4<sup>th</sup>-order sensitivities are necessary to ensure consistency between the computed and measured response. In such cases, the use of only the 1<sup>st</sup>-order sensitivities erroneously indicates that the computed results are inconsistent with the respective measured response. Ongoing research aims at extending the 2<sup>nd</sup>-BERRU-PM methodology to fourth-order, thus enabling the computation of third-order response correlations (skewness) and fourth-order response correlations (kurtosis).
文摘This work presents the “Second-Order Comprehensive Adjoint Sensitivity Analysis Methodology (2<sup>nd</sup>-CASAM)” for the efficient and exact computation of 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to uncertain parameters and domain boundaries of linear systems. The model’s response (<em>i.e.</em>, model result of interest) is a generic nonlinear function of the model’s forward and adjoint state functions, and also depends on the imprecisely known boundaries and model parameters. In the practically important particular case when the response is a scalar-valued functional of the forward and adjoint state functions characterizing a model comprising N parameters, the 2<sup>nd</sup>-CASAM requires a single large-scale computation using the First-Level Adjoint Sensitivity System (1<sup>st</sup>-LASS) for obtaining all of the first-order response sensitivities, and at most N large-scale computations using the Second-Level Adjoint Sensitivity System (2<sup>nd</sup>-LASS) for obtaining exactly all of the second-order response sensitivities. In contradistinction, forward other methods would require (<em>N</em>2/2 + 3 <em>N</em>/2) large-scale computations for obtaining all of the first- and second-order sensitivities. This work also shows that constructing and solving the 2<sup>nd</sup>-LASS requires very little additional effort beyond the construction of the 1<sup>st</sup>-LASS needed for computing the first-order sensitivities. Solving the equations underlying the 1<sup>st</sup>-LASS and 2<sup>nd</sup>-LASS requires the same computational solvers as needed for solving (<em>i.e.</em>, “inverting”) either the forward or the adjoint linear operators underlying the initial model. Therefore, the same computer software and “solvers” used for solving the original system of equations can also be used for solving the 1<sup>st</sup>-LASS and the 2<sup>nd</sup>-LASS. Since neither the 1<sup>st</sup>-LASS nor the 2<sup>nd</sup>-LASS involves any differentials of the operators underlying the original system, the 1<sup>st</sup>-LASS is designated as a “<u>first-level</u>” (as opposed to a “first-order”) adjoint sensitivity system, while the 2<sup>nd</sup>-LASS is designated as a “<u>second-level</u>” (rather than a “second-order”) adjoint sensitivity system. Mixed second-order response sensitivities involving boundary parameters may arise from all source terms of the 2<sup>nd</sup>-LASS that involve the imprecisely known boundary parameters. Notably, the 2<sup>nd</sup>-LASS encompasses an automatic, inherent, and independent “solution verification” mechanism of the correctness and accuracy of the 2nd-level adjoint functions needed for the efficient and exact computation of the second-order sensitivities.
基金Project supported by the Natural Science Foundation of Heilongjiang Province, China （Grant No A200406）.
文摘Based on the three-coupled-oscillator molecular model we proposed, the relation between the second-order susceptibilities of a chiral film and the molecular hyperpolarizabilities is given. The effect of microscopic parameters on the second-order susceptibilities is simulated numerically and the difference between the efficiencies of s-polarized secondharmonic fields induced by the left- and the right-handed circularly-polarized fundamental beams is discussed. The theoretical basis for studying second-order nonlinear optical properties of the chiral molecular media with a tripod-like structure is provided in this paper.
文摘This work illustrates the application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a mathematical model that can simulate the evolution and/or transmission of particles in a heterogeneous medium. The model response is the value of the model’s state function (particle concentration or particle flux) at a point in phase-space, which would simulate a pointwise measurement of the respective state function. This paradigm model admits exact closed-form expressions for all of the 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to the model’s uncertain parameters and domain boundaries. These closed-form expressions can be used to verify the numerical results of production and/or commercial software, e.g., particle transport codes. Furthermore, this paradigm model comprises many uncertain parameters which have relative sensitivities of identical magnitudes. Therefore, this paradigm model could serve as a stringent benchmark for inter-comparing the performances of all deterministic and statistical sensitivity analysis methods, including the 2<sup>nd</sup>-CASAM.
文摘This work continues the illustrative application of the “Second Order Comprehensive Adjoint Sensitivity Analysis Methodology” (2<sup>nd</sup>-CASAM) to a benchmark mathematical model that can simulate the evolution and/or transmission of particles in a heterogeneous medium. The model response considered in this work is a reaction-rate detector response, which provides the average interactions of particles with the respective detector or, alternatively, the time-average of the concentration of a mixture of substances in a medium. The definition of this model response includes both uncertain boundary points of the benchmark, thereby providing both direct and indirect contributions to the response sensitivities stemming from the boundaries. The exact expressions for the 1<sup>st</sup>- and 2<sup>nd</sup>-order response sensitivities to the boundary and model parameters obtained in this work can serve as stringent benchmarks for inter-comparing the performances of all (deterministic and statistical) sensitivity analysis methods.
