Combining Simulation and Emulation for Calibrating Sequentially Reactive Transport Systems

Sun, Yunwei; Tong, Charles; Duan, Qingyun; Buscheck, Thomas A.; Blink, J.A.

doi:10.1007/s11242-011-9917-4

Cited by 16 publications

(10 citation statements)

References 35 publications

(35 reference statements)

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“…To investigate for the impact of each input parameter on output result, surrogate models are developed to allow for parameter sensitivity analysis and UQ 29. In general, the parameter optimization involves running a series of simulations within the space of input parameters and searching for the best fit of model to experimental data.…”

Section: Methodsmentioning

confidence: 99%

Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

2015

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A high-fidelity model of kinetic and equilibrium sorption and diffusion is developed and exercised. The gas-diffusion model is coupled with a triple-sorption mechanism: Henry's law absorption, Langmuir adsorption, and pooling or clustering of molecules at higher partial pressures. Sorption experiments are conducted and span a range of relative humidities (0-95 %) and temperatures (30-60 °C). Kinetic and equilibrium sorption properties and effective diffusivity are determined by minimizing the absolute difference between measured and modeled uptakes. Uncertainty quantification and sensitivity analysis methods are described and exercised herein to demonstrate the capability of this modeling approach. Water uptake in silica-filled and unfilled poly(dimethylsiloxane) networks is investigated; however, the model is versatile enough to be used with a wide range of materials and vapors.

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Section: Methodsmentioning

confidence: 99%

Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

2015

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“…Calibrating the nine parameters in this model requires a full isotherm at 5% humidity steps over a wide range of humidities and a multi-step optimization process to ensure the global minimum parameter set is identified. PSUADE 41,42 (uncertainty quantification code and sampling-based search) is utilized in the initial parameter calibration step to access and narrow down the parameter range. In this method, over 3000 parameter sets were generated spanning user defined parameter ranges, using the Latin Hyper Cube sampling technique 43 .…”

Section: Resultsmentioning

confidence: 99%

“…Model parameters are estimated using the uncertainty quantification code PSUADE 41 , 42 and calibrated using the shuffled complex evolution (SCE) method 45 . First, a sampling based non-intrusive Latin Hypercube (LH) sampling method 43 is used to generate a large number of sample points; sufficiently large to represent the parametric space.…”

Section: Methodsmentioning

confidence: 99%

Predicting 3D moisture sorption behavior of materials from 1D investigations

Sharma

Sun

Glascoe

2020

Sci Rep

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Moisture in materials can be a source of future outgassing and exacerbate unwanted changes in physical and chemical properties. Here, we investigate the effect of sample size and shape on the moisture transport phenomena through a combined experimental and modeling approach. Several different materials varying in size and shape were investigated over a wide range of relative humidities (0–90%) and temperatures ($$30{-}70^{\,\circ } \hbox {C}$$ 30 - 70 ∘ C ) using gravimetric type dynamic vapor sorption (DVS). A dynamic triple-mode sorption model, developed previously, was employed to describe the experimental results with good success; the model includes absorption, adsorption, pooling (clustering) of species, and molecular diffusion. Here we show that the full triple-mode sorption model is robust enough to predict the dynamic uptake and outgassing of 3-dimensional (3D) samples using parameters derived from quasi-1D samples. This successful demonstration on three different materials (filled polydimethylsiloxane (PDMS), unfilled PDMS, and ceramic inorganic composite) illustrates that the model is robust at describing the scale-independent physics and chemistry of moisture sorption and diffusion materials. This work demonstrates that while sorption mechanisms manifest in testing of all sample sizes, some of these mechanisms were so subtle that they were overlooked in our initial modeling and assessment, illustrating the importance of multi-scale experiments in the development of robust predictive capabilities. Our study also outlines the challenges and viable solutions for global optimization of a multi-parameter model. The ability to quantify moisture sorption and diffusion, independent of scale, using 1D lab-scale experiments enables prediction of long-term bulk materials behavior in real applications.

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“…Model parameters are estimated using the uncertainty quantification code PSUADE 4 , 47 and calibrated using the shuffled complex evolution (SCE) method 48 . First, a sampling based non-intrusive Latin Hypercube (LH) sampling method 49 is used to generate a large number of sample points; sufficiently large to represent the parametric space.…”

Section: Methodsmentioning

confidence: 99%

Role of filler and its heterostructure on moisture sorption mechanisms in polyimide films

Sharma

Kroonblawd

Sun

et al. 2018

Sci Rep

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Moisture sorption and diffusion exacerbate hygrothermal aging and can significantly alter the chemical and mechanical properties of polymeric-based components over time. In this study, we employ a multi-pronged multi-scale approach to model and understand moisture diffusion and sorption processes in polyimide polymers. A reactive transport model with triple-mode sorption (i.e., Henry’s, Langmuir, and pooling), experiments, and first principles atomistic computations were combined to synergistically explore representative systems of Kapton H and Kapton HN polymers. We find that the CaHPO4 processing aid used in Kapton HN increases the total moisture uptake (~0.5 wt%) relative to Kapton H. Henry’s mode is found to play a major role in moisture uptake for both materials, accounting for >90% contribution to total uptake.However, the pooling mode uptake in Kapton HN was ~5 times higher than in Kapton H. First principles thermodynamics calculations based on density functional theory predict that water molecules chemisorb (with binding energy ~17–25 kcal/mol) on CaHPO4 crystal surfaces. We identify significant anisotropy in surface binding affinity, suggesting a possible route to tune and mitigate moisture uptake in Kapton-based systems through controlled crystal growth favoring exposure of CaHPO4 (101) surfaces during manufacturing.

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Combining Simulation and Emulation for Calibrating Sequentially Reactive Transport Systems

Cited by 16 publications

References 35 publications

Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

Modeling and Uncertainty Quantification of Vapor Sorption and Diffusion in Heterogeneous Polymers

Predicting 3D moisture sorption behavior of materials from 1D investigations

Role of filler and its heterostructure on moisture sorption mechanisms in polyimide films

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