Mathematical Analysis of Two Approaches for Optimal Parameter Estimates to Modeling Time Dependent Properties of Viscoelastic Materials

Abstract

Mathematical models for phenomena in the physical sciences are typically parameter-dependent, and the estimation of parameters that optimally model the trends suggested by experimental observation depends on how model-observation discrepancies are quantified. Commonly used parameter estimation techniques based on least-squares minimization of the model-observation discrepancies assume that the discrepancies are quantified with the L2-norm applied to a discrepancy function. While techniques based on such an assumption work well for many applications, other applications are better suited for least-squared minimization approaches that are based on other norm or inner-product induced topologies. Motivated by an application in the material sciences, the new alternative least-squares approach is defined and an insightful analytical comparison with a baseline least-squares approach is provided.

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Viktorova, I. , Alekseeva, S. and Kose, M. (2022) Mathematical Analysis of Two Approaches for Optimal Parameter Estimates to Modeling Time Dependent Properties of Viscoelastic Materials. Applied Mathematics, 13, 949-959. doi: 10.4236/am.2022.1312059.

1. Introduction

In this paper, we assume that X is the space of all continuous functions f : [ 0 , ∞ ) → ℝ having a Laplace transform F : H → ℂ with H : = { s ∈ ℂ : ℜ ( s ) > 0 } .

Parameters p ∈ P ⊆ ℝ n associates with a time-domain model m ( p , ⋅ ) : [ 0 , ∞ ) → ℝ are considered optimal insofar as they yield a minimal model-observation discrepancy ε : [ 0 , ∞ ) → ℝ defined by ε ( t ) : = m ( p , t ) − r ( t ) , where function r : [ 0 , ∞ ) → ℝ is obtained as a regression to a set of time-dependent observations. The model-observation discrepancy ε is assumed to be function-valued, so the phrase “minimal discrepancy” only has meaning when ε is understood to be a member of some norm-induced topology ( X , ‖   ⋅   ‖ ) . Having specified the norm-induced topology to which ε belongs, the optimal parameters are then computed as an optimal solution p * to the least squares problem (LSP)

min p ∈ P ‖ ε ( p , ⋅ ) ‖ 2 (1)

Two norms on X are considered in formulating the LSP (1).

The first norm, the baseline norm, is denoted by ‖   ⋅   ‖ T , γ , while the second norm, the alternative norm, is denoted by ‖   ⋅   ‖ S , s . (The norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s on X are defined in Section 2.) The use of the baseline norm ‖   ⋅   ‖ T , γ in (1) yields a variant of a commonly used LSP for computing optimal model parameters, while the alternative norm ‖   ⋅   ‖ S , s is motivated by the elegant closed-form expressions for certain models m ( p , ⋅ ) undertaking the Laplace transform. This is particularly true for certain creep models associated with viscoelastic materials [1] - [7].

While the use of the alternative norm ‖   ⋅   ‖ S , s in LSP (1) has been successfully applied for computing optimal parameter estimates in [5], a theoretical foundation and justification for the use of the alternative form ‖   ⋅   ‖ S , s in LSP (1) is in need of further development. Refining the developments began in [8] [9], this paper addresses the above need in Section 2, where 1) two inner products 〈 ⋅ , ⋅ 〉 T , γ : X × X → ℂ and 〈 ⋅ , ⋅ 〉 S , s : X × X → ℂ are defined over X and verified with respect to the inner product properties; 2) the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s are induced from the respective inner products 〈 ⋅ , ⋅ 〉 T , γ and 〈 ⋅ , ⋅ 〉 S , s ; 3) from the inner product properties, a bounding relationship is established between the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s ; and 4) insight is obtained from the bounding relationship into how the parameter solutions p ∈ P to LSP (1) ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ relate to the parameter solutions p ∈ P to LSP (1) ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s . The first three contributions represent a substantial refinement and streamlining of the developments in [8] [9], thus paving the way for the fourth contribution which, furthermore, builds on the developments in [8] [9].

The remainder of the paper is organized as follows. From the developments in Section 2, a more simple and improved implementation of a previous application [5] becomes evident, and this is presented in Section 3. Computational setup and results are presented and discussed briefly in this same section. Lastly Section 4 concludes this paper and provides comments on future work.

2. Definition and Analysis of the Norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s

The two norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s are induced, respectively, by the following two inner products 〈 ⋅ , ⋅ 〉 T , γ : X × X → ℂ and 〈 ⋅ , ⋅ 〉 S , s : X × X → ℂ defined in the following manner for each pair f , g ∈ X and parameters γ > 0 and s ∈ H :

〈 f , g 〉 T , γ : = ∫ 0 ∞ f ( t ) g ( t ) ¯   e − γ t d t (2)

〈 f , g 〉 S , s : = ( ∫ 0 ∞ f ( t ) e − s t d t ) ( ∫ 0 ∞ g ( t ) e − s t d t ) ¯ (3)

It is now shown that (2) and (3) are, in fact, inner products.

Proposition 2.1. The mappings 〈 ⋅ , ⋅ 〉 T , γ given by (2) and 〈 ⋅ , ⋅ 〉 S , s given by (3) are defined for all f , g ∈ X and are furthermore inner products over X.

Proof: Because X contains the continuous functions f : [ 0 , ∞ ) → ℝ having a Laplace transform, the inner product 〈 ⋅ , ⋅ 〉 S , s is defined for all f , g ∈ X . Also, the function fg defined by multiplying f ∈ X and g ∈ X is continuous and of exponential order [10] (follows from the same properties of f and g), and so the Laplace transform L { f g } exists, and (2) is simply the Laplace transform L { f g } evaluated at s = γ . Thus, the inner product 〈 ⋅ , ⋅ 〉 T , γ is also defined for all f , g ∈ X .

Recall that, for any vector space V, an inner product 〈 ⋅ , ⋅ 〉 : V × V → ℂ satisfies the following rules for each u , v , w ∈ V and λ ∈ ℂ (e.g., see [11]):

I1: 〈 u , v 〉 = 〈 v , u 〉 ¯

I2: 〈 λ u , v 〉 = λ 〈 u , v 〉

I3: 〈 u , v + w 〉 = 〈 u , v 〉 + 〈 u , w 〉

I4: 〈 u , v 〉 ≥ 0 , and 〈 u , u 〉 = 0 ⇒ u = 0

Property I1 follows readily for 〈 ⋅ , ⋅ 〉 T , γ by noting that f and g are real-valued functions e − γ t is real-values, and so the integrand is real-valued. For 〈 ⋅ , ⋅ 〉 S , s , Property I1 follows from (3) by computing

〈 f , g 〉 S , s = ( ∫ 0 ∞ f ( t ) e − s t d t ) ( ∫ 0 ∞ g ( t ) e − s t d t ) ¯ = F ( s ) G ( s ) ¯ = G ( s ) F ( s ) ¯ = 〈 g , f 〉 ¯ S , s

where F(s) and G(s) denote the Laplace transform of f and g, respectively.

Properties I2 and I3 follow easily for both 〈 ⋅ , ⋅ 〉 T , γ and 〈 ⋅ , ⋅ 〉 S , s from elementary properties of integrals.

Property I4 applies to 〈 ⋅ , ⋅ 〉 T , γ because: 1) for each f ∈ X , the integrand of 〈 f , f 〉 T , γ is always nonnegative; and 2) if f ≡ 0 , then by the continuity of f over [ 0 , ∞ ) , there exist t 0 ∈ [ 0 , ∞ ) , ϵ > 0 , and δ > 0 over which f ( T ) ≥ δ for all T ∈ [ t 0 − ϵ 2 , t 0 + ϵ 2 ] . Thus, for each γ > 0 , we have 〈 f , f 〉 T , γ ≥ ϵ δ 2 e − γ ( t 0 + ϵ ) > 0 if f ≡ 0 . From this, the implication 〈 f , f 〉 T , γ = 0 ⇒ f ≡ 0 follows.

To show that property I4 applies to 〈 ⋅ , ⋅ 〉 S , s , first note that 〈 f , f 〉 S , s ≥ 0 for all f ∈ X follows from the definition (3), and so it remains to show that 〈 f , f 〉 S , s = 0 ⇒ f = 0 . This latter claim holds under application of Lerch’s theorem (see, e.g., [11] [12]) to the setting where f is continuous. Namely, if 〈 f , f 〉 S , s = 0 (so that F ( s ) ≡ 0 ), then ∫ 0 a f ( t ) d t = 0 for all a > 0 . The assumed continuity of f on [ 0 , ∞ ) and the Fundamental Theorem of Calculus imply that f ≡ 0 . Thus, I4 holds for 〈 ⋅ , ⋅ 〉 S , s . Hence, it has been shown that 〈 ⋅ , ⋅ 〉 T , γ and 〈 ⋅ , ⋅ 〉 S , s are both inner products over X.

One possible relationship between two different norms ‖   ⋅   ‖ a and ‖   ⋅   ‖ b called equivalence is now explored. The equivalence of two norms ‖   ⋅   ‖ a and ‖   ⋅   ‖ b is characterized by the existence of 0 < l ≤ u < ∞ such that

l ‖ f ‖ a ≤ ‖ f ‖ b ≤ u ‖ f ‖ a for all f ∈ X (4)

(See, e.g., [11].) Using the inner-product structures defined on X, the Cauchy-Schwartz inequality can be used to show a bounding relationship of the form ‖ f ‖ S , s ≤ u ‖ f ‖ T , γ for all f ∈ X , s ∈ H , and γ < R ( s ) via the computation

‖ f ‖ S , s 2 = | ∫ 0 ∞ f ( t ) e − s t d t | 2 = | 〈 f ( t ) , e − ( s − γ ) t 〉 T , γ | 2 ≤ 〈 f , f 〉 T , γ 〈 e − ( s − γ ) t , e − ( s − γ ) t 〉 T , γ (5)

= ( ∫ 0 ∞ | f ( t ) | 2 e − γ t d t ) ( ∫ 0 ∞ e − ( s + s ¯ − γ ) d t ) ⇒ ‖ f ‖ S , s 2 ≤ u ‖ f ‖ T , γ 2 (6)

where u = ∫ 0 ∞ e − ( s + s ¯ − γ ) d t = 1 s + s ¯ − γ .

Whereas the upper bound coefficient u is established in (6), the lower bound coefficient l > 0 necessary to establish the equivalence (4) for each fixed s ∈ H and 0 < γ < R ( s ) is shown not to exist through two counterexamples:

Counterexample 1: Let f be of the form f ( t ) = e − ω t , ω > 0 . Then ‖ f ‖ T , γ = 1 2 ω + γ and ‖ f ‖ S , s = 1 | ω + s | . So l ≤ ‖ f ‖ S , s ‖ f ‖ T , γ = 2 ω + γ | ω + s | 2 . Both lim ω → ∞ ‖ f ‖ T , γ = 0 and lim ω → ∞ ‖ f ‖ S , s = 0 . Furthermore, since lim ω → ∞ 2 ω + γ | ω + s | 2 = 0 , there is no l > 0 serving as a lower bound coefficient.

Counterexample 2: Let f be of the form f ( t ) = sin ( ω t ) , ω > 0 . Then ‖ f ‖ T , γ = 1 2 ( 1 γ − γ γ 2 + 4 ω 2 ) and ‖ f ‖ S , s = ω | s 2 + ω 2 | . Now lim ω → ∞ ‖ f ‖ T , γ = 1 2 γ > 0 and lim ω → ∞ ‖ f ‖ S , s = 0 . Thus, lim ω → ∞ ‖ f ‖ S , s ‖ f ‖ T , γ = 0 , and so there is no lower bound l > 0 on ‖ f ‖ S , s ‖ f ‖ T , γ .

The lack of a lower bound coefficient l > 0 is also depicted in Figure 1 and Figure 2 for the same two counterexamples. Thus, it is established that due to the lack of the lower bound coefficient l > 0 , the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s over X are not equivalent.

The bounding relationship (6) between the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s is also described via inclusion relationships between sublevel sets. The sublevel set L ‖   ⋅   ‖ ( f , P , δ ) is defined by

Figure 1. Illustrating the lack of a lower bound coefficient l > 0 for the norms ‖   ⋅   ‖ T , γ ( γ = 0.05 ) and ‖   ⋅   ‖ S , s ( s = 0.1 ( 1 + i ) ) with f = e − ω t , ω > 0 . For both plots, each point corresponds to the use of a single value of ω , where ω = 2 − 2 + 0.5 k , k = 1 , ⋯ , 50 .

Figure 2. Plot of points ( ‖ f ‖ T , γ , ‖ f ‖ S , s ) with γ = 0.05 , s = 0.1 ( 1 + i ) , f ( t ) = sin ( ω t ) , and frequency parameter ω > 0 varying from ω = 2 − 19 to ω = 2 5 . The plotted points approaching the origin along the plotted curve correspond to ω values approaching zero, while the plotted points proceeding away from the origin along the same plotted curve correspond to ω values approaching infinity.

L ‖   ⋅   ‖ ( f , P , δ ) : = { p ∈ P : ‖ f ( p , ⋅ ) ‖ ≤ δ }

for each f, P, and δ > 0 . By the existence of the bounding coefficient u , 0 < u < ∞ , in (6), we have the inclusion

L ‖   ⋅   ‖ ( f , P , 1 u δ ) ⊆ L ‖   ⋅   ‖ S , s ( f , P , δ ) (7)

The sublevel set inclusion (7) provides a sense in which the norm ‖   ⋅   ‖ S , s penalizes model-observation discrepancy more leniently than the norm ‖   ⋅   ‖ T , γ . This leniency is observed, for example, in the plot of Figure 2 where the increasing frequency of f ( t ) = sin ( ω t ) due to ω → ∞ leads to ‖ f ‖ S , s → 0

while ‖   ⋅   ‖ T , γ f → 1 2 γ > 0 .

For application purposes, the preference between the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s in formulating the LSP (1) depends on 1) the desired degree of leniency in penalizing imperfect model-observation fit due to the use of parameter p ∈ P ; and 2) the ease and accuracy of evaluating the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s . Next, in Section 3, the material science application of solving LSP (1) motivating the contributions of this paper is revisited where the use of each of the two norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s is evaluated in terms of the above two preference criteria.

3. Application for Modeling Time Dependent Properties of Viscoelastic Materials

A time-dependent model m ( p , ⋅ ) for modeling creep of viscoelastic materials under an applied stress load is given by

m ( p , t ) : = σ E [ 1 + λ ∑ n = 0 ∞ ( − β ) n t ( 1 − α ) ( n + 1 ) Γ [ ( 1 − α ) ( n + 1 ) + 1 ] ] (8)

where the stress level σ and Young’s modulus E are determined experimentally, and the material-specific kernel parameters ( α , β , λ ) satisfy

( α , β , λ ) ∈ { ( α , β , λ ) : 0 < α < 1 , β ∈ ℝ , λ ∈ ℝ }

(See [1] [3] [5] for details.) The parameter α can be found from the first term of the infinite series expansion in (8) [3]. Thus, only the model parameters β and λ need to be determined as an optimal solution p = ( β , λ ) to problem (1) with P = { p : p = ( β , λ ) , β ∈ ℝ , λ ∈ ℝ } .

The regression function r : [ 0 , ∞ ) → ℝ is fit to observations based on experiments performed for three types of composites with nanofillers [5]:

1) Pure polyamide (PA).

2) Polyamide with ultra-dispersed diamonds (PA + UDD).

3) Polyamide with carbon nanotube fillers (PA + CNT).

For each material, the tests with the corresponding three loading levels σ 0.3 , σ 0.4 , and σ 0.5 are performed, where the subscript of σ indicates that the stress applied to the materials is 30%, 40%, and 50%, respectively, of the ultimate stress, which was taken equivalent to the yielding stress of each of the tested materials. Using these experimental data, the regression functions r ( t ) used for each data set take the form

r ( t ) = c 0 + c 1 e − 0.1 t + c 2 e − 0.5 t + c 1 e − 0.02 t (9)

where the coefficients c i , i = 0 , 1 , 2 , 3 are estimated for each data set using standard linear regression techniques. The resulting regression functions and the material-specific vales for σ 0.3 , σ 0.4 , and σ 0.5 are given in Table 1.

For each computation, the norm ‖   ⋅   ‖ T , γ parameter γ = 0.005 and the norm ‖   ⋅   ‖ S , s parameter s = 0.01 ( 1 + i ) are used; furthermore, the experimentally determined parameters α, E, and σ = σ i , i = 0.3 , 0.4 , 0.5 associated with m ( p , t ) are provided in Table 2.

Table 1. Regression functions obtained from the creep experiments.

Table 2. Setup parameters.

The optimal parameters p * = ( β * , λ * ) are computed as optimal solutions to LSP (1) using the baseline norm ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ and the alternative norm ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s . These computations are performed with MapleTM [13]. The computed parameter estimates are presented in Table 3 and the resulting wellness-of-fit between the parameterized models and experimental observations are illustrated in Figure 3.

As observed earlier [1] [3], the model m ( p , t ) has an elegant simplification under its Laplace transformation

M ( p , s ) : = L { m ( p , t ) } = σ E 1 s [ 1 + λ s 1 − α + β ] (10)

Furthermore, each function r with the form (9) has a closed-form Laplace transform denoted by R ( s ) . Thus, for each s satisfying ℜ ( s ) > 0 , problem (1) takes the following elegant form when ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s :

min p ∈ P ‖ M ( p , s ) − R ( s ) ‖ 2 2 (11)

Solving the LSP (11) is computationally more accurate and less expensive than solving the corresponding LSP (1) with ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ . This is consistent with the

Figure 3. Wellness of fit plots using optimal parameter p * = ( β * , λ * ) solutions to problem (1) with ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ (left) and ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s (right). Plots are given based on nine experimental data sets corresponding to three materials each with three loading levels.

Table 3. Optimal parameter estimates.

motivation and observation seen in earlier works [1] [3] [14] associated with the use of Laplace transform-based approaches to estimating the optimal model parameters.

4. Conclusions

This paper contributes a mathematical foundation for the comparison between time domain least squares parameter estimation problems formulated using the norm ‖   ⋅   ‖ T , γ and Laplace domain least squares parameter estimation problems introduced in [1] [3], applied in [5] [8], and formulated using the alternative norm ‖   ⋅   ‖ S , s as defined in Section 2. A relationship between the norms ‖   ⋅   ‖ T , γ and ‖   ⋅   ‖ S , s is analyzed in terms of norm equivalence, and in exploring this equivalence, the existence of the necessary upper bound coefficient u , 0 < u < ∞ was shown to exist in Section 2 using the two inner product structures (2) and (3) defined on X. However, the non-existence of the corresponding lower bound coefficient l , 0 < l < u , is demonstrated through two counterexamples. From the bounding relationship (6), inclusion relationships (7) of sublevel sets follow that provides a sense in which the norm ‖   ⋅   ‖ S , s penalizes certain types of model-observation deviation more leniently than the norm ‖   ⋅   ‖ T , γ .

The plots of Figure 3 suggest that the solutions p * = ( β * , λ * ) to LSP (1) with ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s yield improved model-observation fit over the corresponding solutions with ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ . In addition to the computational advantages associated with solving (11), the improvement is also attributed to the relatively lenient (in a sense derived from the inclusion relationships (7)) penalization of certain types of model-observation by ‖   ⋅   ‖ S , s as compared with ‖   ⋅   ‖ T , γ . If the types of model-observation deviations that are penalized leniently are subjectively negligible to the model user, then the computation of the optimal solutions ( β * , λ * ) to LSP (1) with ‖   ⋅   ‖ = ‖   ⋅   ‖ S , s is more flexible, and this results in subjectively improved model-observation fit as compared with the fit obtained with the use of the norm ‖   ⋅   ‖ = ‖   ⋅   ‖ T , γ .

Acknowledgements

The authors thank Mr. Brian Dandurand of Argon National Laboratory, Chicago, IL. For valuable insights, discussions, and computations provide.

The List of the Variables Used in This Paper

p: parameters in time-domain model

m ( p , ⋅ ) : model equation

ε ( t ) : strain

r ( t ) : regression function

( X , ‖   ⋅   ‖ ) : norm induced topology

X: space of all condition functions of real variables

F: Laplace transformation

‖   ⋅   ‖ T , γ : baseline norm in real domain

‖   ⋅   ‖ S , s : alternative norm in Laplace complex domain

V: vector space

u, v, w: vectors

λ: constant

s: complex variable

t: real variable

f, g: real valued functions

F(s), G(s): Laplace transforms of f andg functions

L: lower bound coefficient

ω: real parameter > 0

γ: complex valued parameter

δ: small real number

σ: stress level

E: Young’s modulus

α, β, λ: material specific kernel parameters

Γ: Gamma function

ci: regression function coefficients

Conflicts of Interest

The authors declare no conflicts of interest regarding the publication of this paper.

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