XGBoost Trained on Synthetic Data to Extract Material Parameters of Organic Semiconductors

Marine controlled-source electromagnetic reflection responses can be retrieved by interferometry. These reflection responses are free of effects related to the water layer and the air above it and do not suffer from uncertainties related to the source position and orientation. Interferometry is a data-driven process requiring proper sampling of the electromagnetic field as well as knowledge of the material parameters at the receiver level, i.e., the sediment just below the receivers. We have inverted synthetic data sets using the reflection responses or the original electromagnetic fields with the goal of extracting the conductivity model of the subsurface. For the inversion, a genetic algorithm and a nonlinear conjugate-gradient algorithm were used. Our results show that an inversion of the reflection responses produces worse estimates of the vertical conductivity but superior estimates of the horizontal conductivity (especially for the reservoir) with respect to the original electromagnetic fields.

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A new method for the in vivo identification of degenerated material property ranges of the human eye: feasibility analysis based on synthetic data

Biomechanics and Modeling in Mechanobiology ◽

10.1007/s10237-021-01541-6 ◽

2021 ◽

Author(s):

Stefan Muench ◽

Mike Roellig ◽

Daniel Balzani

Keyword(s):

Real Time ◽

Test Data ◽

Synthetic Data ◽

New Method ◽

Data Sets ◽

New Approach ◽

Full Field ◽

Material Parameters ◽

Virtual Test

AbstractThis paper proposes a new method for in vivo and almost real-time identification of biomechanical properties of the human cornea based on non-contact tonometer data. Further goal is to demonstrate the method’s functionality based on synthetic data serving as reference. For this purpose, a finite element model of the human eye is constructed to synthetically generate full-field displacements from different data sets with keratoconus-like degradations. Then, a new approach based on the equilibrium gap method combined with a mechanical morphing approach is proposed and used to identify the material parameters from virtual test data sets. In a further step, random absolute noise is added to the virtual test data to investigate the sensitivity of the new approach to noise. As a result, the proposed method shows a relevant accuracy in identifying material parameters based on full-field displacements. At the same time, the method turns out to work almost in real time (order of a few minutes on a regular workstation) and is thus much faster than inverse problems solved by typical forward approaches. On the other hand, the method shows a noticeable sensitivity to rather small noise amplitudes rendering the method not accurate enough for the precise identification of individual parameter values. However, analysis show that the accuracy is sufficient for the identification of property ranges which might be related to diseased tissues. Thereby, the proposed approach turns out promising with view to diagnostic purposes.

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The Influence of Deposited Metal Material Parameters on the Heat Transfer Process and Fluid Dynamics in the Welding Pool

Proceedings of the 15th International Heat Transfer Conference ◽

10.1615/ihtc15.cnd.008758 ◽

2014 ◽

Author(s):

Lige Tong ◽

Jingchen Gu ◽

Shaowu Yin ◽

Li Wang ◽

Shiwu Bai

Keyword(s):

Heat Transfer ◽

Fluid Dynamics ◽

Transfer Process ◽

Heat Transfer Process ◽

Welding Pool ◽

Material Parameters ◽

Metal Material ◽

Deposited Metal

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Lifetime Prediction of Tires with Regard to Oxidative Aging5

Tire Science and Technology ◽

10.2346/1.2839371 ◽

2008 ◽

Vol 36 (1) ◽

pp. 63-79 ◽

Cited By ~ 4

Author(s):

L. Nasdala ◽

Y. Wei ◽

H. Rothert ◽

M. Kaliske

Keyword(s):

Finite Element Analysis ◽

Finite Element ◽

Temperature Distribution ◽

Superposition Principle ◽

Accelerated Aging ◽

Material Model ◽

Aging Behavior ◽

Element Analysis ◽

Material Parameters ◽

Reaction Processes

Abstract It is a challenging task in the design of automobile tires to predict lifetime and performance on the basis of numerical simulations. Several factors have to be taken into account to correctly estimate the aging behavior. This paper focuses on oxygen reaction processes which, apart from mechanical and thermal aspects, effect the tire durability. The material parameters needed to describe the temperature-dependent oxygen diffusion and reaction processes are derived by means of the time–temperature–superposition principle from modulus profiling tests. These experiments are designed to examine the diffusion-limited oxidation (DLO) effect which occurs when accelerated aging tests are performed. For the cord-reinforced rubber composites, homogenization techniques are adopted to obtain effective material parameters (diffusivities and reaction constants). The selection and arrangement of rubber components influence the temperature distribution and the oxygen penetration depth which impact tire durability. The goal of this paper is to establish a finite element analysis based criterion to predict lifetime with respect to oxidative aging. The finite element analysis is carried out in three stages. First the heat generation rate distribution is calculated using a viscoelastic material model. Then the temperature distribution can be determined. In the third step we evaluate the oxygen distribution or rather the oxygen consumption rate, which is a measure for the tire lifetime. Thus, the aging behavior of different kinds of tires can be compared. Numerical examples show how diffusivities, reaction coefficients, and temperature influence the durability of different tire parts. It is found that due to the DLO effect, some interior parts may age slower even if the temperature is increased.

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Energetic Control of Redox-Active Polymers Towards Safe Organic Bioelectronic Materials

10.26434/chemrxiv.11366186.v1 ◽

2019 ◽

Author(s):

Alexander Giovannitti ◽

Reem B. Rashid ◽

Quentin Thiburce ◽

Bryan D. Paulsen ◽

Camila Cendra ◽

...

Keyword(s):

Molecular Oxygen ◽

Organic Semiconductors ◽

Side Reaction ◽

Semiconducting Polymers ◽

Side Reactions ◽

Redox Active ◽

Donor Acceptor ◽

Electrochemical Devices ◽

Biological Environment ◽

Device Operation

Avoiding faradaic side reactions during the operation of electrochemical devices is important to enhance the device stability, to achieve low power consumption, and to prevent the formation of reactive side‑products. This is particularly important for bioelectronic devices which are designed to operate in biological systems. While redox‑active materials based on conducting and semiconducting polymers represent an exciting class of materials for bioelectronic devices, they are susceptible to electrochemical side‑reactions with molecular oxygen during device operation. We show that this electrochemical side reaction yields hydrogen peroxide (H2O2), a reactive side‑product, which may be harmful to the local biological environment and may also accelerate device degradation. We report a design strategy for the development of redox-active organic semiconductors based on donor-acceptor copolymers that prevent the formation of H2O2 during device operation. This study elucidates the previously overlooked side-reactions between redox-active conjugated polymers and molecular oxygen in electrochemical devices for bioelectronics, which is critical for the operation of electrolyte‑gated devices in application-relevant environments.

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Quantitative Image Analysis of Fractal-like Thin Films of Organic Semiconductors

10.26434/chemrxiv.6223610.v1 ◽

2018 ◽

Author(s):

Weikun Zhu ◽

Erfan Mohammadi ◽

Ying Diao

Keyword(s):

Thin Film ◽

Thin Films ◽

Image Analysis ◽

Fractal Dimension ◽

Organic Semiconductors ◽

Film Growth ◽

Electronic Device ◽

Significant Control ◽

Semiconductor Thin Films ◽

Two Parameters

Morphology modulation offers significant control over organic electronic device performance. However, morphology quantification has been rarely carried out via image analysis. In this work, we designed a MATLAB program to evaluate two key parameters describing morphology of small molecule semiconductor thin films: fractal dimension and film coverage. We then employ this program in a case study of meniscus-guided coating of 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) under various conditions to analyze a diverse and complex morphology set. The evolution of morphology in terms of fractal dimension and film coverage was studied as a function of coating speed. We discovered that combined fractal dimension and film coverage can quantitatively capture the key characteristics of C8-BTBT thin film morphology; change of these two parameters further inform morphology transition. Furthermore, fractal dimension could potentially shed light on thin film growth mechanisms.

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Design and Synthesis of Two-Dimensional Covalent Organic Frameworks with Four-Arm Cores: Prediction of Remarkable Ambipolar Charge-Transport Properties

10.26434/chemrxiv.7766786.v2 ◽

2019 ◽

Author(s):

Simil Thomas ◽

Hong Li ◽

Raghunath R. Dasari ◽

Austin Evans ◽

William Dichtel ◽

...

Keyword(s):

Charge Transport ◽

Organic Semiconductors ◽

Density Functional ◽

Polymer Networks ◽

Two Dimensional ◽

Covalent Organic Frameworks ◽

X Ray Diffraction ◽

Zinc Porphyrin ◽

Design And Synthesis ◽

Predicted Values

We have considered three two-dimensional (2D) π-conjugated polymer networks (i.e., covalent organic frameworks, COFs) materials based on pyrene, porphyrin, and zinc-porphyrin cores connected via diacetylenic linkers. Their electronic structures, investigated at the density functional theory global-hybrid level, are indicative of valence and conduction bands that have large widths, ranging between 1 and 2 eV. Using a molecular approach to derive the electronic couplings between adjacent core units and the electron-vibration couplings, the three π-conjugated 2D COFs are predicted to have ambipolar charge-transport characteristics with electron and hole mobilities in the range of 65-95 cm2V-1s-1. Such predicted values rank these 2D COFs among the highest-mobility organic semiconductors. In addition, we have synthesized the zinc-porphyrin based 2D COF and carried out structural characterization via powder X-ray diffraction and surface area analysis, which demonstrates the feasability of these electroactive networks.

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