Plastic activity in nanoscratch molecular dynamics simulations of pure aluminium

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In light of the challenges posed by climate change and the goals of the Paris Agreement, electricity generation is shifting to a more renewable and decentralized pattern, while the operation of systems like buildings is increasingly electrified. This calls ...

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Molecular quantum dynamics simulations are essential for understanding many fundamental phenomena in physics and chemistry. They often require solving the time-dependent Schrödinger equation for molecular nuclei, which is challenging even for medium-sized ...

When two objects slide against each other, wear and friction occur at their interface. The accumulation of wear forms what is commonly referred to as a ``third-body''. Understanding third-body evolution has significant applications in industry, where contr ...

We describe a novel method to compute the components of dynamo tensors from direct magnetohydrodynamic (MHD) simulations. Our method relies upon an extension and generalization of the standard H & ouml;gbom CLEAN algorithm widely used in radio astronomy to ...

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Microplastics, especially aged microplastics can become vectors of metals from environment to organisms with potential negative effects on food chain. However, a few studies focused on the bioavailability of adsorbed metals and most studies related to aged ...

Diffusion-based generative methods have proven effective in modeling trajectories with offline datasets. However, they often face computational challenges and can falter in generalization, especially in capturing temporal abstractions for long- horizon tas ...

We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from relatively short equilibrium molecular dynamics simulations, based on the Green-Kubo theory of linear response and Bayesian regression analysis. By exploiting the ...

Conventional techniques for purifying macromolecular conjugates often require complex and costly installments that are inaccessible to most laboratories. In this work, we develop a one-step micropreparative method based on a trilayered polyacrylamide gel e ...

Surface roughness is a key factor when it comes to friction and wear, as well as to other physical properties. These phenomena are controlled by mechanisms acting at small scales, in which the topography of apparently flat surfaces is revealed. Roughness i ...

Given a sequence of functions

f_1,\ldots,f_n

with

f_i:\mathcal{D}\mapsto \mathbb{R}

, finite-sum minimization seeks a point

{x}^\star \in \mathcal{D}

minimizing

\sum_{j=1}^nf_j(x)/n

. In this work, we propose a key twist into the finite-sum minimizat ...

In this paper, we propose a reduced-order modeling strategy for two-way Dirichlet-Neumann parametric coupled problems solved with domain-decomposition (DD) sub-structuring methods. We split the original coupled differential problem into two sub-problems wi ...

Driven by the need for more efficient and seamless integration of physical models and data, physics -informed neural networks (PINNs) have seen a surge of interest in recent years. However, ensuring the reliability of their convergence and accuracy remains ...

The invention relates to methods for the preparation of method of preparation of Tau aggregates, including fibrils, fibrillar species, soluble and insoluble oligomeric species, new Tau aggregates and uses thereof. The invention further relates to the uses ...

Molecular dynamics (MD) simulations have emerged as a transformative approach to analyse molecular systems at the atomic level, offering valuable insights into complex biological processes. Many biological phenomena can only accurately be described by inco ...

To address the rising demand for plastics, it is essential to create new types of polymers that are both highly recyclable and emit minimal amounts of greenhouse gases. These plastics should be derived from readily available, renewable feedstocks. Such eff ...

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

The management of plastic waste is a growing concern that can harm wildlife and ecosystems, and its end-of-life policies are key to mitigating plastic environmental impact. This work presents a decision-making methodology for the thermal and material valor ...

Total Flow Analysis (TFA) is a method for the worst-case analysis of time-sensitive networks. It uses service curve characterizations of the network nodes and arrival curves of flows at their sources; for tractability, the latter are often taken to be line ...

Plastic activity in nanoscratch molecular dynamics simulations of pure aluminium

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Quantifying the Unknown: Data-Driven Approaches and Applications in Energy Systems

Solvation Free Energies from Machine Learning Molecular Dynamics

High-order geometric integrators for the variational Gaussian wavepacket dynamics and application to vibronic spectra at finite temperature

Modeling friction and wear using an adaptive discrete-continuum coupling

Iterative removal of sources to model the turbulent electromotive force

Exciton migration in two-dimensional materials

Adsorption of Copper by Naturally and Artificially Aged Polystyrene Microplastics and Subsequent Release in Simulated Gastrointestinal Fluid

SIMPLE HIERARCHICAL PLANNING WITH DIFFUSION

Seebeck Coefficient of Ionic Conductors from Bayesian Regression Analysis

Micropreparative Gel Electrophoresis for Purification of Nanoscale Bioconjugates

Roughness Evolution Induced by Third-Body Wear

Efficient Continual Finite-Sum Minimization

A Reduced Order Model for Domain Decompositions with Non-conforming Interfaces

Residual-based attention in physics-informed neural networks

Method of preparation of amyloidogenic protein aggregates and uses thereof

Advancing first principle-based molecular dynamics of biological systems with machine learning

Acetal-Stabilized Carbohydrates as Novel Platform Molecules for Renewable Polymer Production

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

On the role of system integration in plastic waste management

Efficient and Accurate Handling of Periodic Flows in Time-Sensitive Networks