Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed

Bridging large and small scales of water models using hybrid Molecular Dynamics/Fluctuating Hydrodynamics framework

This thesis presents a two-dimensional water model investigation and development of a multiscale method for the modelling of large systems, such as virus in water or peptide immersed in the solvent. We have implemented a two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model using Molecular Dynamics. We have studied its dynamical and structural properties dependence on the model’s parameters. For the first time we derived formulas to calculate thermodynamic properties of the MB model in the microcanonical (NVE) ensemble. We also derived equations of motion in the isothermal–isobaric (NPT) ensemble. We have analysed the rotational degree of freedom of the model in both ensembles. We have developed and implemented a self-consistent multiscale method, which is able to communicate micro- and macro- scales. This multiscale method assumes, that matter consists of the two phases. One phase is related to micro- and the other to macroscale. We simulate the macro scale using Landau Lifshitz-Fluctuating Hydrodynamics, while we describe the microscale using Molecular Dynamics. We have demonstrated that the communication between the disparate scales is possible without introduction of fictitious interface or approximations which reduce the accuracy of the information exchange between the scales. We have investigated control parameters, which were introduced to control the contribution of each phases to the matter behaviour. We have shown, that microscales inherit dynamical properties of the macroscales and vice versa, depending on the concentration of each phase. We have shown, that Radial Distribution Function is not altered and velocity autocorrelation functions are gradually transformed, from Molecular Dynamics to Fluctuating Hydrodynamics description, when phase balance is changed. In this work we test our multiscale method for the liquid argon, BN2D and SPC/E water models. For the SPC/E water model we investigate microscale fluctuations which are computed using advanced mapping technique of the small scales to the large scales, which was developed by Voulgarakisand et. al

Lattice Boltzmann modeling of water-like fluids

We review recent advances on the mesoscopic modeling of water-like fluids,based on the lattice Boltzmann (LB) methodology.The main idea is to enrich the basic LB (hydro)-dynamics with angular degrees of freedom responding to suitable directional potentials between water-like molecules.The model is shown to reproduce some microscopic features of liquid water, such as an average number of hydrogen bonds per molecules (HBs) between $3$ and $4$, as well as a qualitatively correctstatistics of the hydrogen bond angle as a function of the temperature.Future developments, based on the coupling the present water-like LB model with the dynamics of suspended bodies,such as biopolymers, may open new angles of attack to the simulation of complex biofluidic problems, such as protein folding and aggregation, and the motion of large biomolecules in complex cellular environments

Hybrid multiscale simulation reveals focusing of a diffusing peptide molecule by parallel shear flow in water

The hybrid Molecular Dynamics - Fluctuating Hydrodynamics model is extended for multi-resolution simulations of molecular diffusion in water under a steady shear flow. Cases of water self-diffusion and a small protein diffusion in water are considered. For the switched-off flow effect, the model is validated in comparison with the reference all-atom equilibrium molecular dynamics solution. With the flow effect included, the multiscale model correctly captures the mean flow velocity distribution as well as the difference between mean square deviations in different directions with respect to the flow in accordance with the diffusion theory. Results of the simulations are analysed in the context of using hydrodynamic flow gradients for molecular diffusion focusing

A generalised Landau-Lifshitz fluctuating hydrodynamics model for concurrent simulations of liquids at atomistic and continuum resolution

A new hybrid molecular dynamics-hydrodynamics method based on the analogy with two-phase flows is implemented that takes into account the feedback of molecular dynamics on hydrodynamics consistently. The consistency is achieved by deriving a discrete system of fluctuating hydrodynamic equations whose solution converges to the locally averaged molecular dynamics field exactly in terms of the locally averaged fields. The new equations can be viewed as a generalisation of the classical continuum Landau-Lifshitz fluctuating hydrodynamics model in statistical mechanics to include a smooth transition from large-scale continuum hydrodynamics that obeys a Gaussian statistics to all-atom molecular dynamics. Similar to the classical Landau-Lifshitz fluctuating hydrodynamics model, the suggested generalised Landau-Lifshitz fluctuating hydrodynamics equations are too complex for analytical solution; hence, a computational scheme for solving these equations is suggested. The scheme is implemented in a popular open-source molecular dynamics code GROMACS (GROningen MAchine for Chemical Simulations), and numerical examples are provided for liquid argon simulations under equilibrium conditions and under macroscopic flow effects.</p

Portuguese SKA white book

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Subgrid scale modelling of transport processes.

Consideration of stabilisation techniques is essential in the development of physical models if they are to faithfully represent processes over a wide range of scales. Careful application of these techniques can significantly increase flexibility of models, allowing the computational meshes used to discretise the underlying partial differential equations to become highly nonuniform and anisotropic, for example. This exibility enables a model to capture a wider range of phenomena and thus reduce the number of parameterisations required, bringing a physically more realistic solution. The next generation of fluid flow and radiation transport models employ unstructured meshes and anisotropic adaptive methods to gain a greater degree of flexibility. However these can introduce erroneous artefacts into the solution when, for example, a process becomes unresolvable due to an adaptive mesh change or advection into a coarser region of mesh in the domain. The suppression of these effects, caused by spatial and temporal variations in mesh size, is one of the key roles stabilisation can play. This thesis introduces new explicit and implicit stabilisation methods that have been developed for application in fluid and radiation transport modelling. With a focus on a consistent residual-free approach, two new frameworks for the development of implicit methods are presented. The first generates a family of higher-order Petrov-Galerkin methods, and the example developed is compared to standard schemes such as streamline upwind Petrov-Galerkin and Galerkin least squares in accurate modelling of tracer transport. The dissipation generated by this method forms the basis for a new explicit fourth-order subfilter scale eddy viscosity model for large eddy simulation. Dissipation focused more sharply on unresolved scales is shown to give improved results over standard turbulence models. The second, the inner element method, is derived from subgrid scale modelling concepts and, like the variational multiscale method and bubble enrichment techniques, explicitly aims to capture the important under-resolved fine scale information. It brings key advantages to the solution of the Navier-Stokes equations including the use of usually unstable velocity-pressure element pairs, a fully consistent mass matrix without the increase in degrees of freedom associated with discontinuous Galerkin methods and also avoids pressure filtering. All of which act to increase the flexibility and accuracy of a model. Supporting results are presented from an application of the methods to a wide range of problems, from simple one-dimensional examples to tracer and momentum transport in simulations such as the idealised Stommel gyre, the lid-driven cavity, lock-exchange, gravity current and backward-facing step. Significant accuracy improvements are demonstrated in challenging radiation transport benchmarks, such as advection across void regions, the scattering Maynard problem and demanding source-absorption cases. Evolution of a free surface is also investigated in the sloshing tank, transport of an equatorial Rossby soliton, wave propagation on an aquaplanet and tidal simulation of the Mediterranean Sea and global ocean. In combination with adaptive methods, stabilising techniques are key to the development of next generation models. In particular these ideas are critical in achieving the aim of extending models, such as the Imperial College Ocean Model, to the global scale

Characterization and Modelling of Composites, Volume II

Composites have been increasingly used in various structural components in the aerospace, marine, automotive, and wind energy sectors. Composites’ material characterization is a vital part of the product development and production process. Physical, mechanical, and chemical characterization helps developers to further their understanding of products and materials, thus ensuring quality control. Achieving an in-depth understanding and consequent improvement of the general performance of these materials, however, still requires complex material modeling and simulation tools, which are often multiscale and encompass multiphysics. This Special Issue is aimed at soliciting promising, recent developments in composite modeling, simulation, and characterization, in both design and manufacturing areas, including experimental as well as industrial-scale case studies. All submitted manuscripts will undergo a rigorous review and will only be considered for publication if they meet journal standards

Experimental and numerical approach to investigate tire and ABS combined influence on wet braking performance of passenger cars.

This PhD activity is mainly focused on the study of the emergency braking test, where the tire behaviour can be influenced by the ABS system during such manoeuvre on wet roads. The main goal is to investigate and optimize the optimal shape of the longitudinal force characteristics of the tire in order to reduce the braking distance. The only evaluation of the μ-peak could not be sufficient for reliable assessments but the whole shape of the longitudinal curve should be considered. Nowadays, the Wet Grip Index (WGI) is the parameter with which it is possible to classify the quality of a tire in wet conditions in the EU tire label and it is mainly based on maximum grip that a tire can perform interacting with the wet road. Understanding the optimal shape of the curve could also mean to understand if the WGI approach can give a complete evaluation of tire performance during the braking, or there could be something more to take into account. A numerical approach was considered and a ABS logic has been modelled with the aim to replicate the fundamental strategies of a passenger car. A half vehicle model has been considered for this research work. A more physical approach on ABS modelling is proposed in this thesis, with the aim to estimate the optimal working range of the logic without any pre-set information. Regarding the implemented tire model, the focuses were on trying to find a method to characterize the tire in wet conditions and understand how the longitudinal relaxation length can influence the ABS work in simulation environment. A method is proposed to get a possible estimation of the longitudinal relaxation length of the tire from vehicle measurements. Moreover, a study about the relaxation length evaluation with respect to the excitation frequency coming from the longitudinal slippage will be described in this thesis. The emergency braking model was used to optimize the reference curve in order to reduce the braking distance. The analysis is focused on three parameters that can identify the longitudinal characteristics of the tire: the braking stiffness, μ-peak and drop down of the grip after the peak condition. The main outcome of the simulation results shows that the μ-peak could not be considered as the only critical parameter to evaluate the braking performance of the tire and that the drop-down of the grip seems to play a very important role to reduce braking distances

Study on feasibility and viability of applying eco-friendly material for the “be”-car bonnet for a sustainable automotive part

The usage of plastic parts and metals parts in automotive industries is causally related to the negative impact on the environment. The fact behind using plastic auto parts is that they give the same strength as metal parts in minimal weight. However, the plastic parts are nonbiodegradable, and the extraction of mineral ores lead to the polluted environment, physical landscape disturbances, and substantial harms. Thus, this research is to find an alternative solution for such kind of problems. To begin with, attempts were performed in order to analyze the feasibility and viability of using natural fiber composites for a semi-structural or small structural auto part. In this study, the part to be studied is an automotive bonnet. Two significant parts comprise the bonnet system, the skin and the supporting frame. The objective is to replace the plastic/metal bonnet skin with an NFRP (Natural Fiber Reinforced Plastic) so that the part can be sustainable and eco-friendly. The bonnet is one of the critical components in an automobile. They have to fulfill many pedestrian safety requirements in order to successfully be certified by the NCAP, apart from being an engine cover. This research is concerned about the bonnet of a new car called “Be”, which CEIIA is developing for a sustainable automotive future. Based on brief studies on the bonnet system, the NFRPs, and the safety requirements for the bonnet system, the use of sustainable materials and corresponding manufacturing process selection was carried out. Using the selected material, a composite laminate is manufactured using a suitable manufacturing process to produce a sustainable and eco-friendly composite. To answer many of the significant questions such as strength and the sustainability of the composite part, various mechanical testing and numerical simulations were performed and checked with the requirement matrix. Two kinds of the recycling process are carried out, and the composite was successfully recycled to prove its sustainability. This investigation has been performed as a “CEIIA - Product Development Project,” and as a master thesis for “Instituto Superior de Engenharia do Porto,” during February-October 2018