EXPERIMENTAL

DESIGNS

By
Adharsh Sasindran
S1 VES 2023
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 Topics
• Continuum
• meso/micro scale approaches for numerical simulation

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Relevance of scale approaches in numerical simulation

• Multi-Scale Phenomena

• Efficiency and Computational Resources

• Resolution and Precision

• Model Validation and Verification

• Innovative Design and Optimization

• Resource Allocation
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 Overview
Continuum Approach
• Examining a subject or phenomenon across a wide range of scales or
levels.
Meso Approach
• An intermediate level of analysis between the macro (large-scale) and
micro (small-scale) levels.

Micro Approach
• Examines phenomena at the smallest and most granular level of
analysis.
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 Continuum Scale Approach

• Macroscopic scale.

• System is treated as a continuous, homogeneous, and uniform medium.

• Matter and properties are considered to be distributed continuously without

discrete, individual entities.

• Deals with average behaviors and properties over large spatial and temporal
scales.

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 Characteristics and Assumptions

•Homogeneity: Assumes that the properties of the medium are uniform.

•Continuity: Assumes that the medium is continuous, meaning that there are no
gaps or voids in the material.

•Conservation Laws: Relies on the conservation laws of mass, momentum, and

energy to describe the behavior of the system.

•No Molecular or Particle Interactions: Interactions between individual molecules

or particles are not considered.

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Applications and Examples

• Fluid Dynamics

• Solid Mechanics

• Heat Transfer

• Electromagnetics

• Environmental Modeling

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 Challenges and Limitations
•Scale Resolution: Not suitable for modeling phenomena at very small scales (e.g., atomic
or molecular levels).

•Validity Limits: May break down in extreme conditions, such as near atomic or molecular
dimensions, very high velocities, or very low pressures.

•Numerical Instabilities: Can be sensitive to small perturbations, leading to numerical

instabilities.

•Data Requirements: Require precise material properties and boundary conditions, which
may not always be readily available.

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 Meso-Scale Modeling

•An intermediate level of analysis between the macroscopic and microscopic scales.

Characteristics

• Considers entities that are larger than particles or atoms but smaller than the system.

• It takes into account the heterogeneity of materials and systems.

• Meso-scale models can incorporate statistical or probabilistic elements.

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 Advantages
•Increased Detail

•Bridging Scales

•Applicability to Complex Materials

Limitations
•Increased Computational Demands

•Model Validation

•Sensitivity to Parameters

•Complexity 10 10
 Uses of Meso-Scale Simulations

•Material Science: Study the mechanical properties and failure mechanisms of composite
materials.

•Biology: To understand the behavior of proteins, membranes, and other biomolecular

structures.

•Geology: To analyze the mechanical behavior of rocks, including the effects of fractures,
pores, and mineral compositions on deformation and stress.

•Polymers: Predict the mechanical properties and behavior of polymers and their response
to external forces.

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 Bridging the Gap between Macro and Micro Scales

•Incorporating Microstructural Information: Captures how interactions between larger and

smaller entities affect material properties.

•Providing a Hierarchical Approach: Enabling researchers to link macroscopic simulations

with microscale details.

•Enhancing Understanding: Help researchers understand how localized structures and

interactions contribute to system-level outcomes.

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 Micro Scale approach

• The level of analysis in numerical simulation where systems and phenomena are
examined at a very small and detailed level.

• At this scale, individual particles, molecules, or atomic interactions become the focus of
the simulation.

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 How Micro-Scale Simulations are Used in
Numerical Analysis

•Study Molecular and Atomic Interactions: Models the behavior of individual particles for
a detailed examination of interactions.

•Predict Material Properties: Predict material properties like strength, elasticity, and
thermal conductivity based on the behavior of individual atoms.

•Explore Biological Processes: To investigate protein folding, ligand-receptor binding, and

other molecular processes at the cellular and subcellular levels.

•Assess Quantum Effects: To address quantum mechanical effects, such as electron

behavior and energy levels in semiconductors, superconductors.

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Limitations and Challenges

• Computational Intensity

• Accuracy of Force Fields

• Boundary Conditions

• Model Validation

• Data Interpretation

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Macro,Meso,Micro scales

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Case Study 1: Materials Design for Aerospace Components

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 Experimental Phase

•Material Characterization: Conduct material tests to measure the tensile strength,

thermal conductivity, and fatigue resistance.

•Microstructure Analysis: Advanced microscopy techniques reveal the microstructure of

candidate materials.

•High-Temperature Testing: High-temperature tests are performed to evaluate the

material's performance under extreme conditions.

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 Modeling Phase:

•Continuum Modeling: Predicts the macroscopic behavior of composite materials under

various loads and temperatures
.
•Meso-Scale Modeling: Focus on interactions between the matrix and reinforcing
materials.

•Micro-Scale Modeling: Provide insights into atomic-level interactions, helping understand

bonding and heat resistance.

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 Integration

•Combine experimental data and microstructure information, with simulation results to

guide the composite material's design
.
•The multiscale approach aids in optimizing the material for the required mechanical and
thermal performance.

• Ensuring material meets safety standards for aerospace components.

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Case Study 2: Optimizing Solar Cell Efficiency

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 Experimental Phase

•Material Testing: Explore various semiconductor materials to identify optimal electronic

properties.

•Device Fabrication: Solar cell prototypes are constructed with different semiconductor
materials and configurations.

•Outdoor Testing: Solar cells are installed outdoors to collect real-world performance data,
considering variables like irradiance, temperature, and shading effects.

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 Modeling Phase:

•Continuum Modeling: Continuum models to simulate the macroscopic behavior of solar

cells under varying environmental conditions.

•Meso-Scale Modeling: Meso-scale simulations focus on the behavior of charge carriers.

•Micro-Scale Modeling: At the micro scale, quantum mechanical simulations provide

insights into the electronic structure and behavior of materials at the atomic level.

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 Integration

•Experimental data inform the parameters and boundary conditions for the continuum,
meso-scale, and micro-scale models.

•Multiscale simulations are used to optimize the solar cell's design and material selection to
achieve higher efficiency.

•Researchers combine experimental insights with numerical predictions to guide the

fabrication of improved solar cells.

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THE END

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