Assessment of machine learning models trained by molecular dynamics simulations results for inferring ethanol adsorption on an aluminium surface.

Molecular dynamics (MD) simulations can reduce our need for experimental tests and provide detailed insight into the chemical reactions and binding kinetics. There are two challenges while dealing with MD simulations: one is the time and length scale limitations, and the latter is efficiently processing the massive amount of data resulting from the MD simulations and generating the proper reaction rates. In this work, we evaluated the use of regression machine learning (ML) methods to solve these two challenges by developing a framework for ethanol adsorption on an Aluminium (Al) slab.

Multi-channel graphene-based perfect absorbers utilizing Tamm plasmon and Fabry-Perot resonances.

In this paper, a multi-channel narrowband absorption structure utilizing the Tamm plasmon and Fabry-Perot resonances in the 1-2 THz range is presented. The structure consists of a graphene sheet, followed by a spacer layer and a dielectric-metal photonic crystal. The transfer matrix method (TMM) is employed to evaluate the effect of different parameters such as the constituent materials and thicknesses of the layers as well as the graphene chemical potential on the spectral response of the structure.

Infusion Simulation of Graphene-Enhanced Resin in LCM for Thermal and Chemo-Rheological Analysis.

The present numerical study proposes a framework to determine the heat flow parameters-specific heat and thermal conductivity-of resin-graphene nanoplatelets (GNPs) (modified) as well as non-modified resin (with no GNPs). This is performed by evaluating the exothermic reaction which occurs during both the filling and post-filling stages of Liquid Composite Moulding (LCM). The proposed model uses ANSYS Fluent to solve the Stokes-Brinkman (momentum and mass), energy, and chemical species conservation equations to a describe nano-filled resin infusion, chemo-rheological changes, and heat release/transfer simultaneously on a Representative Volume Element (RVE).

A review of 20 years publication in the field of radiation protection in diagnostic radiology in Iran.

In recent years, knowing the risks of stochastic effects of radiation, patient dose in diagnostic radiology is taken in to consideration extensively. Many countries and international organization, including International Commission on Radiological Protection, use quantities such as dose area product, entrance surface dose, etc. in radiological investigations, which serve as a guide for patient dose reduction.

Impact Dynamics of Non-Newtonian Droplets on Superhydrophobic Surfaces.

Droplet impact behavior on a solid surface is critical for many industrial applications such as spray coating, food production, printing, and agriculture. For all of these applications, a common challenge is to modify and control the impact regime and contact time of the droplets. This challenge becomes more critical for non-Newtonian liquids with complex rheology.

A Numerical Thermo-Chemo-Flow Analysis of Thermoset Resin Impregnation in LCM Processes.

This paper presents a numerical framework for modelling and simulating convection-diffusion-reaction flows in liquid composite moulding (LCM). The model is developed in ANSYS Fluent with customised user-defined-functions (UDFs), user-defined-scalar (UDS), and user-defined memory (UDM) codes to incorporate the cure kinetics and rheological characteristics of thermoset resin impregnation. The simulations were performed adopting volume-of-fluid (VOF)-a multiphase flow solution-based on finite volume method (FVM).

A Molecular Dynamics Model for Biomedical Sensor Evaluation: Nanoscale Numerical Simulation of an Aluminum-Based Biosensor.

Metallic nanostructured-based biosensors provide label-free, multiplexed, and real-time detections of chemical and biological targets. Aluminum-based biosensors are favored in this category, due to their enhanced stability and profitability. Despite the recent advances in nanotechnology and the significant improvement in development of these biosensors, some deficiencies restrict their utilization.

Non-Newtonian Droplet Generation in a Cross-Junction Microfluidic Channel.

A two-dimensional CFD model based on volume-of-fluid (VOF) is introduced to examine droplet generation in a cross-junction microfluidic using an open-source software, together with an solver. Non-Newtonian power-law droplets in Newtonian liquid is numerically studied and its effect on droplet size and detachment time in three different regimes, i.e.

Numerical Simulation of a Core-Shell Polymer Strand in Material Extrusion Additive Manufacturing.

Material extrusion additive manufacturing (ME-AM) techniques have been recently introduced for core-shell polymer manufacturing. Using ME-AM for core-shell manufacturing offers improved mechanical properties and dimensional accuracy over conventional 3D-printed polymer. Operating parameters play an important role in forming the overall quality of the 3D-printed manufactured products.

A Numerical Analysis of Resin Flow in Woven Fabrics: Effect of Local Tow Curvature on Dual-Scale Permeability.

Permeability is a crucial flow parameter in liquid composite moulding (LCM), which is required to predict fibre impregnation, void formation and resin back flow. This work investigates the dual-scale (micro- and meso-) nature of permeability during resin infusion into woven fabric by incorporating the intra tow flow where the degree of local tow curvature (tow/yarn undulation) is taken into account. The mesoscopic permeability of a dual-scale porous media in a unit cell is estimated using Darcy's law, where the Gebart analytical model is applied for the intra tow flow in longitudinal and transverse directions with respect to distinct fibre packing arrangements.

Numerical framework for simulating bio-species transport in microfluidic channels with application to antibody biosensors.

Diagnosis is a fundamental stage in health care and medical treatment. Microfluidic biosensors and lab-on-a-chip devices are amongst the few practical tools for achieving this goal. A new computational code, specifically for designing microfluidic-integrated biosensors is developed, the details of which is presented in this work.

A computational simulation platform for designing real-time monitoring systems with application to COVID-19.

With the aim of contributing to the fight against the coronavirus disease 2019 (COVID-19), numerous strategies have been proposed. While developing an effective vaccine can take months up to years, detection of infected patients seems like one of the best ideas for controlling the situation. The role of biosensors in containing highly pathogenic viruses, saving lives and economy is evident.

Molecular Dynamics Simulations of Deformation Mechanisms in the Mechanical Response of Nanoporous Gold.

The mechanical behaviour of nanoporous gold has so far been the subject of studies for bicontinuous morphologies, while the load transfer between ligaments is the primary challenge for using nanoporous structures-especially membranes with nanopores-in single-molecule sensors. This work studies the pore shape effect on deformation mechanisms of nanoporous gold membranes through molecular dynamics simulations. Tension and compression tests are carried out for nanoporous gold with circular, elliptical, square and hexagonal pore shapes.

Mechanical properties of honeycomb nanoporous silicon: a high strength and ductile structure.

There are remarkable studies geared towards developing mechanical analysis of nanoporous structures, while the size effect has been a major concern so far to improve strength or deformability. In this study, molecular dynamics simulations are utilized to study the pore shape effect on the mechanical behaviour of nanoporous silicon with circular, elliptical, square and hexagonal pore shapes. The influence of pore configuration on load transfer capabilities is studied for nanoporous silicon.