Library · Simulation & modelling
What Multiscale Modeling got wrong, from 27 theses
Summary written by a model from the records below: Multiscale modeling efforts frequently encounter severe computational barriers when resolving fine-scale physics or running concurrent domain simulations. Models also fail when continuum or reduced-dimensional formulations neglect discrete atomic, grain, and interfacial dynamics, or when numerical coupling across scale interfaces induces mesh sensitivity and localized inaccuracies. These records come from graduate theses, 2021 to 2026, each labeled with its degree where the repository states it, and each links to its thesis. They were extracted by language models reading the full text, so treat each as a lead to read, not a verdict.
Plus 9 problems the authors left open, listed at the end.
Failure modes, by theses reporting them
Select a mode to jump to its records.
Prohibitive computational cost and scaling bottlenecks in fully resolved or concurrent simulations
Full 3D continuum simulations, pore-scale CFD, and concurrent multiscale models become computationally intractable due to fine meshes, tiny time steps, and excessive degrees of freedom. Simulating microdomains at every macroscale boundary point or resolving extreme length scale differences imposes prohibitive computational burdens compared to reduced or multiscale alternatives.
Lost to a baseline
Pure-macro finite element model took 58.3 hours to solve the perforated plate problem, whereas the FFT-based multiscale model solved it in 138 minutes.
Multiscale modelling of the material degradation and failure in complex composite structures · Imperial · PhD
Considered and rejected
Considered and rejected: Rejected discrete cell-based vertex models in favour of continuum finite element modelling to enable computational scalability to organisms with high cell numbers.
Biofidelic simulations of embryonic joint growth and morphogenesis · Imperial · Doctorate
Considered and rejected
Considered and rejected: Rejected high-fidelity 3D solid continuum finite element models for online filtering because explicit solvers with fine meshes and tiny time steps exacerbate computational burden and convergence issues
Input-State Estimation of Inelastic Structural Systems: Theoretical Framework and Experimental Validation · Georgia Tech · PhD
Considered and rejected
Considered and rejected: Rejected fully resolved pore-scale Navier-Stokes CFD across full chips due to excessive computational intractability, adopting micro-continuum DBS modeling instead.
Brine Drying and Salt Precipitation Dynamics in Porous Media and Its Impact on Hydro-Thermal-Mechanical Properties · University College Dublin · PhD
Considered and rejected
Considered and rejected: Finite Volume Method (FVM), Finite Element Method (FEM), and Molecular Dynamics (MD) rejected for microfluidic systems due to intensive meshing/poor cell quality in curved channels, continuum assumption failure, FSI computational demand, and prohibitive molecular computational costs
Simulation of Ternary Fluid Systems in T-junction Microfluidics Devices with Lattice Boltzmann Method · Saskatchewan · Master's
Considered and rejected
Considered and rejected: Rejected full 3D continuum finite element models for larger textile components due to excessive DOF and computational cost; adopted shell-element multi-scale embedding instead.
Modelling and simulation concepts for fibre reinforced polymers · TU Wien · PhD
Tried and failed
full concurrent multiscale direct numerical simulation applied to multiscale fluid-structure interface dynamics. Outcome: infeasible cost. Reason: simulating fine-scale microdomains at every macroscale boundary point each timestep is computationally prohibitive
Modeling Droplet Impingement Dynamics on Micropillar-Arrayed Viscoelastic Substrates Through Microgeometry-Free and Multiscale Methods · Virginia Tech · Doctorate
Tried and failed
direct resolving of thin boundary layers in FEM applied to multiscale whole-device continuum simulations. Outcome: infeasible cost. Reason: mesh aspect ratio constraints across extreme length scale differences made computation intractable
Tried and failed
spatially varying uncertainty modeling in robust optimization applied to multiscale structural design. Outcome: infeasible cost. Reason: offered no statistical benefit over uniform uncertainty models while increasing computation by 22x
Methods for improving the robustness of optimised multiscale structures · Imperial · PhD
Considered and rejected
Considered and rejected: Rejected standard concurrent multiscale models (CMMs) due to prohibitive computational cost for engineering-scale applications.
A plasma-wall interaction model for the erosion of materials under ion bombardment · Georgia Tech · PhD
Continuum and macroscopic assumptions failing to capture discrete atomic and grain-scale mechanisms
Homogeneous continuum models and purely macroscopic calibrations fail when discrete dislocation spacing, grain boundary pileups, or crystallographic slip dominate mechanical responses. These approaches ignore atomic discreteness, structural chirality, and force chain jamming, leading to inaccurate yield predictions, unphysical scattering, and an inability to resolve microstructural changes.
Tried and failed
calibrating multiscale models using only macroscopic data applied to crystal plasticity constitutive modeling. Outcome: did not generalise. Reason: Macroscopic polycrystal curves lacked orientation-specific constraints needed to accurately resolve single-crystal responses.
Modeling of overloads in cyclic loading · Cranfield · PhD
Tried and failed
continuum elasticity modeling applied to curved surface colloidal crystal widths. Outcome: did not generalise. Reason: overestimates elastic modulus by orders of magnitude because discrete dislocation spacing governs width instead of continuum stress
Geometric Templating and Frustration of Two-Dimensional Colloidal Crystals · Harvard · PhD
Tried and failed
Linear elastic fracture mechanics and empirical power laws applied to microstructurally sensitive short fatigue crack propagation. Outcome: did not generalise. Reason: Homogeneous continuum assumptions fail to capture grain-scale oscillatory growth rates and crystallographic slip-dependent scatter
Modelling of microstructure sensitive short crack growth in Ni single crystals · Imperial · Doctorate
Tried and failed
size-independent yield strength in microstructure modeling applied to fatigue life prediction with variable grains. Outcome: no signal. Reason: Standard continuum finite element models lack intrinsic length scales and miss grain boundary dislocation pileup effects.
Multiscale Modeling of Fatigue and Fracture in Polycrystalline Metals, 3D Printed Metals, and Bio-inspired Materials · Virginia Tech · Doctorate
Tried and failed
continuum scaling laws applied to granular interaction with high-aspect-ratio geometries. Outcome: did not generalise. Reason: discrete grain-size nonlocal effects dominate continuum behavior at small feature dimensions
Model development based on discrete particle simulations of partially- and fully-saturated granular media · MIT · PhD
Lost to a baseline
Homogeneous continuum simulations failed to capture the smooth post-yield stress-strain transition and over-predicted yield stress compared to heterogeneous RVE simulations.
The Influence of Molecular-Scale Interactions on Macroscopic Mechanical Properties in Polymeric Materials · Cornell · PhD
Considered and rejected
Considered and rejected: Rejected continuum / multifluid mixture (Eulerian-Eulerian) models for crystal-rich magmas because they fail to capture jamming, non-affine strain, discrete force chains, and grain-scale trajectories.
On the kinematic and dynamic evolution of a magma mush: from liquidus to solidus · University of Washington · PhD
Considered and rejected
Considered and rejected: Rejected local continuum modeling/direct numerical simulation for nanofluid suspension due to inability to resolve atomic layering and microscopic structural changes.
Non-local methods in transport phenomena · UT Austin · PhD
Considered and rejected
Considered and rejected: Replacing the discrete CNT structure with a totally continuum isotropic hollow or solid cylinder, rejected because it fails to capture chirality, curvature, and dynamic behaviors.
Study on the Mechanical Properties of Carbon Nanotube Coated‒Fiber Multi-Scale (CCFM) Hybrid Composites · Politecnico di Torino · PhD
Considered and rejected
Considered and rejected: Rejected the conventional dielectric continuum model for remote phonon scattering in atomically thin 2D heterostructures because it treats materials as a continuum, ignores atomic discreteness, produces fictitious scattering for sub-layer confined phonon wavelengths, and neglects polar-optical phonon (POP) coupling.
Ab initio electronic transport : from two-dimensional semiconductors to nanoscale metals · UT Austin · PhD
Interface coupling mismatches and discretization breakdowns across scales
Coupling discrete and continuum domains leads to unhomogenized property mismatches across fine-scale interfaces, while discrete lattice models can fail to accommodate continuum gauge transformations without altering operators. In addition, coarse multiscale discretizations fail to resolve localized secondary derived fields, and local damage formulations trigger pathological mesh sensitivity and premature strain localization.
Tried and failed
discrete to continuum multiscale coupling with fine mesh applied to dynamic wave transmission in solids. Outcome: worse than baseline. Reason: unhomogenized property mismatch across the interface at fine scales
Modeling friction and wear using an adaptive discrete-continuum coupling · EPFL · PhD
Considered and rejected
Considered and rejected: Rejected tight-binding discrete lattice models for continuous potential delocalization because discrete models cannot accommodate the necessary continuum gauge transformation without altering operators
Non-Hermitian Structures in Soft Matter · University of Oregon · PhD
Tried and failed
local continuum damage formulation in multiscale modeling applied to composite plate failure simulation. Outcome: unstable. Reason: pathological mesh sensitivity and premature strain localization during multiscale damage evolution
Multiscale modelling of the material degradation and failure in complex composite structures · Imperial · PhD
Tried and failed
multiscale virtual element method applied to porous media coupled mechanics. Reason: coarse discretization fails to accurately resolve localized secondary derived fields like stresses and velocities
Multiscale aeroelastic modelling in porous composite structures · Nottingham · PhD
Simplified geometric, dimensional, and kinematic idealizations failing to capture complex multiscale physics
One-dimensional models and single-scale textures fail to capture scalable multiscale roughness and higher-dimensional nucleation phenomena. Furthermore, standard linear strain kinematics and micropolar continuum formulations fail to capture size-dependent softening or underperform relative to classical elasticity baselines under structural imperfections.
Tried and failed
one-dimensional phase-field continuum modeling applied to intercalation-based resistance switching dynamics. Outcome: did not generalise. Reason: neglects higher-dimensional nucleation phenomena and interfacial surface effects
Nonlinear ion transport at high electric currents in shock electrodialysis and ion-intercalation memories · MIT · PhD
Lost to a baseline
Classical elasticity continuum (CC) gave slightly better critical load predictions than the micropolar continuum for 4x4x80 and 8x8x160 BCC lattice beams under eigenmode imperfections.
Micropolar continuum modeling of lattice materials · TU Wien · PhD
Considered and rejected
Considered and rejected: Single-scale prismatic pillared textures and synthetic nested-circle fractal models were rejected because they fail to represent scalable multiscale rough topographies produced by electrodeposition/etching.
Analysis of Interfacial Processes on Non-Wetting Surfaces · Virginia Tech · Doctorate
Considered and rejected
Considered and rejected: Rejected standard linear strain formulation in continuum flexoelectricity because it fails to capture size-dependent geometric softening and asymmetric resonant bandwidth under large dynamic loads
Atomistic and continuum scale models for flexoelectric nanostructures and composites · Leibniz Universität Hannover · PhD
Left open by the authors
Problems the authors named and did not get to.
Left open
Develop multiscale mathematical models to predict mechanical properties of crystal-inspired architected lattices from unit-cell features to mesostructures. Blocker: Lack of specific mathematical formulation, targets, or validation datasets defined in the thesis summary
Novel crystal-inspired architected materials design guided by metallurgical hardening mechanisms · Imperial · PhD
Left open
Develop condensed multiscale models for the vibroacoustic analysis of multi-layered porous composite structures. Blocker: Lacks specific mathematical formulation details and target benchmarks for model condensation.
Multiscale aeroelastic modelling in porous composite structures · Nottingham · PhD
Left open
Develop a continuum model approach capturing both fractional quantum Hall and Wigner crystal physics in shallow moiré potentials. Blocker: None
Pushing the frontier of quantum many-body simulation using classical computers · Cornell · PhD
Left open
Develop constitutive continuum models that incorporate biological microstructure to distinguish cell mechanics from extracellular matrix behavior. Blocker: No specific constitutive formulation, microstructure geometry, or validation target is defined.
Left open
Calibrate systematic a priori selection rules for continuum domain lengths and solid element mesh sizes in mixed-dimension beam-column models across structural configurations. Blocker: Lack of predefined calibration benchmarks, target error thresholds, or formal parameterization protocols for general structural configurations.
Left open
Extend the FEniCS continuum multiphysics model to incorporate volumetric growth mechanics for simulating evolving surface morphology in tumor growth. Blocker: None
A continuum multiphysics approach for the reconfiguration and healing of contractile microtissues · Cornell · PhD
Left open
Develop a multiscale framework coupling nanoscale molecular dynamics parameters of damaged hair surfaces to continuum mechanics models of macroscale hair detanglement. Blocker: Lack of specific multiscale coupling algorithms, continuum formulation details, and sensory perception validation data
Coarse-grained molecular simulations of interfaces between fluid formulations and soft biomimetic surfaces · Imperial · PhD
Left open
Couple the discrete discontinuous basis projection method with QM-MM multiscale frameworks for simulating complex interfaces. Blocker: Lack of implementation details and interface specifications for the multiscale QM-MM integration
Hybrid Functionals in Real-Space Density Functional Theory · Georgia Tech · PhD
Left open
Prove theoretical velocity and flux convergence properties for channel-aware coordinate dilation in multiscale PDE problems. Blocker: Lacks specific mathematical formulation, targets, or proof strategies to guide theoretical development
Numerical multiscale methods: from homogenization to milestoning · UT Austin · PhD
Who has worked on this
Authors of the public theses cited on this page, most-cited first.
- Haolin Li · Imperial · PhD · 2024
Multiscale modelling of the material degradation and failure in complex composite structures - Abhilash Sreekumar · Nottingham · PhD · 2022
Multiscale aeroelastic modelling in porous composite structures - Beti Hosseinpour Ganjaroudi · Saskatchewan · Master's · 2026
Simulation of Ternary Fluid Systems in T-junction Microfluidics Devices with Lattice Boltzmann Method - Yang Li · Virginia Tech · Doctorate · 2026
Modeling Droplet Impingement Dynamics on Micropillar-Arrayed Viscoelastic Substrates Through Microgeometry-Free and Multiscale Methods - Yiqing Zhou · Cornell · PhD · 2025
Pushing the frontier of quantum many-body simulation using classical computers - Hui Zhang · University College Dublin · PhD · 2025
Brine Drying and Salt Precipitation Dynamics in Porous Media and Its Impact on Hydro-Thermal-Mechanical Properties - Nadine Fahed · Georgia Tech · PhD · 2024
Input-State Estimation of Inelastic Structural Systems: Theoretical Framework and Experimental Validation - Xin Jing · Georgia Tech · PhD · 2024
Hybrid Functionals in Real-Space Density Functional Theory - Chockalingam Senthilnathan · MIT · PhD · 2024
Understanding the mechanics of growth: A large deformation theory for coupled swelling-growth and morphogenesis of soft biological systems - Erik Weiand · Imperial · PhD · 2024
Coarse-grained molecular simulations of interfaces between fluid formulations and soft biomimetic surfaces - Jessica Hui Sun · Harvard · PhD · 2024
Geometric Templating and Frustration of Two-Dimensional Colloidal Crystals - Manon Eugénie Voisin--Leprince · EPFL · PhD · 2024
Modeling friction and wear using an adaptive discrete-continuum coupling
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