Demystifying the dendralenes

We present herein an overview of our ongoing studies with dendralenes. The first synthetic routes to this fundamental family of compounds have revealed long-hidden secrets in hydrocarbon chemistry and set the scene for synthetic and materials chemistry applications.We thank the Australian Research Council for financial support

Modeling mantle convection using an internal state variable model framework

In the current study we developed an internal state variable (ISV) model based on the Bammann inelasticity internal state variable model (BIISV) to include damage, recrystallization, and texture development, which we then implemented into a mantle convection code, TERRA2D, to incorporate higher fidelity material behavior into mantle convection simulations. With experimental stress strain data found in the literature model constants for the BIISV model were determined for a number of geologic materials. The BIISV model was shown to be far superior to the steady state power law model currently used by the geologic community to capture the deformation of geologic materials. Once implemented and verified in TERRA2D the BIISV model revealed locations of hardened material that behaved like diverters in the cold thermal boundary layer that the power law model could never produce. These hardened regions could be a plausible reason for the current subduction zones present on the earth. We then altered the BIISV model equation to include the effects of damage, recrystallization, and texture development in order to model possible weakening mechanisms in the cold thermal boundary layer of the mantle. Inclusion of damage and recrystallization allowed the cold thermal boundary layer to mobilize and plunge downward into the hotter region below. Texture development increased the intensity of rotational flow within the hotter zone as cold boundary material plunged downward which aided in destabilizing the cold upper thermal boundary layer. The inclusion of an internal state variable model with damage, recrystallization, and texture development represents a significant advancement in handling deformational physics for mantle phenomena in a comprehensive, unified, and automatic manner

3D geometric modelling of discontinuous fibre composites using a force-directed algorithm

A geometrical modelling scheme is presented to produce representative architectures for discontinuous fibre composites, enabling downstream modelling of mechanical properties. The model generates realistic random fibre architectures containing high filament count bundles (>3k) and high (~50%) fibre volume fractions. Fibre bundles are modelled as thin shells using a multi-dimension modelling strategy, in which fibre bundles are distributed and compacted to simulate pressure being applied from a matched mould tool. FE simulations are performed to benchmark the in-plane mechanical properties obtained from the numerical model against experimental data, with a detailed study presented to evaluate the tensile properties at various fibre volume fractions and specimen thicknesses. Tensile modulus predictions are in close agreement (less than 5% error) with experimental data at volume fractions below 45%. Ultimate tensile strength predictions are within 4.2% of the experimental data at volume fractions between 40%-55%. This is a significant improvement over existing 2D modelling approaches, as the current model offers increased levels of fidelity, capturing dominant failure mechanisms and the influence of out-of-plane fibres

Predicting the effect of voids on mechanical properties of woven composites.

An accurate yet easy to use methodology for determining the effective mechanical properties of woven fabric reinforced composites is presented. The approach involves generating a representative unit cell geometry based on randomly selected 2D orthogonal slices from a 3D X-ray micro-tomographic scan. Thereafter, the finite element mesh is generated from this geometry. Analytical and statistical micromechanics equations are then used to calculate effective input material properties for the yarn and resin regions within the FE mesh. These analytical expressions account for the effect of resin volume fraction within the yarn (due to infiltration during curing) as well as the presence of voids within the composite. The unit cell model is then used to evaluate the effective properties of the composite.DelPHE 780 Project funded by UK Department of International Development (DFID), through British Council managed DelPHE scheme

Can Language Models Explain Their Own Classification Behavior?

Large language models (LLMs) perform well at a myriad of tasks, but explaining the processes behind this performance is a challenge. This paper investigates whether LLMs can give faithful high-level explanations of their own internal processes. To explore this, we introduce a dataset, ArticulateRules, of few-shot text-based classification tasks generated by simple rules. Each rule is associated with a simple natural-language explanation. We test whether models that have learned to classify inputs competently (both in- and out-of-distribution) are able to articulate freeform natural language explanations that match their classification behavior. Our dataset can be used for both in-context and finetuning evaluations. We evaluate a range of LLMs, demonstrating that articulation accuracy varies considerably between models, with a particularly sharp increase from GPT-3 to GPT-4. We then investigate whether we can improve GPT-3's articulation accuracy through a range of methods. GPT-3 completely fails to articulate 7/10 rules in our test, even after additional finetuning on correct explanations. We release our dataset, ArticulateRules, which can be used to test self-explanation for LLMs trained either in-context or by finetuning

Numerical Investigation of Strength-reducing Mechanisms of Mantle Rock During the Genesis Flood

This paper reports our efforts to model the effects of grain size, recrystallization, creep, and texture on overall rock strength within the Earth’s mantle during the Genesis Flood. Our study uses experimental rheological data obtained from the mineralogical literature for olivine, which is an important mantle mineral. We apply an Internal State Variable (ISV) constitutive model within the framework of the TERRA finite element code to capture the subscale structures and their associated dynamics, strength, and viscosity effects during the Flood episode. Our numerical investigations, in both 2D and 3D, that include the improved deformation model reveal even more clearly that the potential for mantle instability enabled an episode of catastrophic plate tectonics to occur. This mantle instability arises from the extreme weakening behavior resulting from the relationship between microstructural features (herein texture, recrystallization, and grain size) and thermomechanical properties (e.g., stress and viscosity) under the conditions of temperature, pressure, and strain rate within the mantle during the Genesis Flood. It is our conviction that such an episode played a major role in the global Flood described in Genesis 7-8

Simulation Analysis of Glacial Surging in the Des Moines Ice Lobe

We analyze the Des Moines Ice Lobe of the Laurentide Ice Sheet (a main portion of the glacier that fl owed into the United States) using fi nite element simulations to explore plausible surging scenarios that can reduce ice motion time scales from thousands of years to a couple of decades. We chose the Des Moines Ice Lobe of the Laurentide Ice Sheet, because of its relatively simple geometry. Previous studies considered idealized geometries of continental scale to investigate parameters related to the surging phenomena (cf., Horstemeyer & Gullett, 2003). These continental scale simulations of the Laurentide Ice Sheet provide boundary conditions for our local scale fi nite element simulations to allow us to examine effects of varying precipitation rates on the larger ice sheet. To further the work of Horstemeyer and Gullett, we performed three dimensional simulations, added a deformable basal till layer, and modifi ed the problem domain from a generic dome to a slab representing the front edge of the Des Moines Ice Lobe. These three dimensional simulation results illustrate clear surging lobing effects that have been observed in nature