Molecular Dynamics Simulation of the Structure, Dynamics and Crystallization of Ionic Liquids under Confinement and Low Temperature

Ionic liquids (ILs) have sparked widespread interest due to their peculiar properties and the resulting possibility of manifold applications. In this dissertation, molecular dynamics (MD) simulations have been used to elucidate the dynamics, structure and crystallization of ionic liquids in the bulk and confinement. First we studied the properties of the ILs [dmim+][Cl-] and [emim+][NTf2-] when they are confined inside nanomaterials such as CMK-3, CMK-5 and an isolated amorphous carbon nanopipe (ACNP). The results indicate that the ions of the ILs form different layers inside these nanomaterials and their dynamics are slower due to the confinement. We also found significant differences in the densities and mobilities of ions caused by pore morphologies. Moreover, the presence of IL adsorbed in the outer surface of an uncharged ACNP in CMK-5 affects the dynamics and the density of an IL adsorbed inside the ACNP, and vice versa. Biased MD simulations have been performed to study the homogeneous nucleation of IL [dmim+][Cl-] from its supercooled liquid in the bulk, as well as the heterogeneous nucleation of the same IL near a graphitic surface. The string method in collective variables (SMCV) and Markovian milestoning with Voronoi tessellations, when used in combination with suitable order parameters proposed for molecular crystals, allow us to sketch a minimum free energy path (MFEP) connecting the supercooled liquid and crystal phases, and to determine the free energy and the rates involving in the nucleation processes. The physical significance of the configurations found along these MFEPs is discussed with the help of calculations based on classical nucleation theory, as well as simulation snapshots. Analogies and differences between both nucleation processes are analyzed and discussed. The simulation work described here is relevant to using ILs as electrolytes in energy-related devices, such as electrochemical double layer capacitors and dye-sensitized solar cells. Furthermore, nucleation of ILs is relevant to developing nanomaterials based on ILs

Micro/nanofluidic and lab-on-a-chip devices for biomedical applications

Micro/Nanofluidic and lab-on-a-chip devices have been increasingly used in biomedical research [1]. Because of their adaptability, feasibility, and cost-efficiency, these devices can revolutionize the future of preclinical technologies. Furthermore, they allow insights into the performance and toxic effects of responsive drug delivery nanocarriers to be obtained, which consequently allow the shortcomings of two/three-dimensional static cultures and animal testing to be overcome and help to reduce drug development costs and time [2–4]. With the constant advancements in biomedical technology, the development of enhanced microfluidic devices has accelerated, and numerous models have been reported. Given the multidisciplinary of this Special Issue (SI), papers on different subjects were published making a total of 14 contributions, 10 original research papers, and 4 review papers. The review paper of Ko et al. [1] provides a comprehensive overview of the significant advancements in engineered organ-on-a-chip research in a general way while in the review presented by Kanabekova and colleagues [2], a thorough analysis of microphysiological platforms used for modeling liver diseases can be found. To get a summary of the numerical models of microfluidic organ-on-a-chip devices developed in recent years, the review presented by Carvalho et al. [5] can be read. On the other hand, Maia et al. [6] report a systematic review of the diagnosis methods developed for COVID-19, providing an overview of the advancements made since the start of the pandemic. In the following, a brief summary of the research papers published in this SI will be presented, with organs-on-a-chip, microfluidic devices for detection, and device optimization having been identified as the main topics.info:eu-repo/semantics/publishedVersio

Using MapReduce Streaming for Distributed Life Simulation on the Cloud

Distributed software simulations are indispensable in the study of large-scale life models but often require the use of technically complex lower-level distributed computing frameworks, such as MPI. We propose to overcome the complexity challenge by applying the emerging MapReduce (MR) model to distributed life simulations and by running such simulations on the cloud. Technically, we design optimized MR streaming algorithms for discrete and continuous versions of Conway’s life according to a general MR streaming pattern. We chose life because it is simple enough as a testbed for MR’s applicability to a-life simulations and general enough to make our results applicable to various lattice-based a-life models. We implement and empirically evaluate our algorithms’ performance on Amazon’s Elastic MR cloud. Our experiments demonstrate that a single MR optimization technique called strip partitioning can reduce the execution time of continuous life simulations by 64%. To the best of our knowledge, we are the first to propose and evaluate MR streaming algorithms for lattice-based simulations. Our algorithms can serve as prototypes in the development of novel MR simulation algorithms for large-scale lattice-based a-life models.https://digitalcommons.chapman.edu/scs_books/1014/thumbnail.jp

Task Allocation in Foraging Robot Swarms:The Role of Information Sharing

Autonomous task allocation is a desirable feature of robot swarms that collect and deliver items in scenarios where congestion, caused by accumulated items or robots, can temporarily interfere with swarm behaviour. In such settings, self-regulation of workforce can prevent unnecessary energy consumption. We explore two types of self-regulation: non-social, where robots become idle upon experiencing congestion, and social, where robots broadcast information about congestion to their team mates in order to socially inhibit foraging. We show that while both types of self-regulation can lead to improved energy efficiency and increase the amount of resource collected, the speed with which information about congestion flows through a swarm affects the scalability of these algorithms

Challenges for engineering students working with authentic complex problems

Engineers are important participants in solving societal, environmental and technical problems. However, due to an increasing complexity in relation to these problems new interdisciplinary competences are needed in engineering. Instead of students working with monodisciplinary problems, a situation where students work with authentic complex problems in interdisciplinary teams together with a company may scaffold development of new competences. The question is: What are the challenges for students structuring the work on authentic interdisciplinary problems? This study explores a three-day event where 7 students from Aalborg University (AAU) from four different faculties and one student from University College North Denmark (UCN), (6th-10th semester), worked in two groups at a large Danish company, solving authentic complex problems. The event was structured as a Hackathon where the students for three days worked with problem identification, problem analysis and finalizing with a pitch competition presenting their findings. During the event the students had workshops to support the work and they had the opportunity to use employees from the company as facilitators. It was an extracurricular activity during the summer holiday season. The methodology used for data collection was qualitative both in terms of observations and participants’ reflection reports. The students were observed during the whole event. Findings from this part of a larger study indicated, that students experience inability to transfer and transform project competences from their previous disciplinary experiences to an interdisciplinary setting

Exploring the practical use of a collaborative robot for academic purposes

This article presents a set of experiences related to the setup and exploration of potential educational uses of a collaborative robot (cobot). The basic principles that have guided the work carried out have been three. First and foremost, study of all the functionalities offered by the robot and exploration of its potential academic uses both in subjects focused on industrial robotics and in subjects of related disciplines (automation, communications, computer vision). Second, achieve the total integration of the cobot at the laboratory, seeking not only independent uses of it but also seeking for applications (laboratory practices) in which the cobot interacts with some of the other devices already existing at the laboratory (other industrial robots and a flexible manufacturing system). Third, reuse of some available components and minimization of the number and associated cost of required new components. The experiences, carried out following a project-based learning methodology under the framework of bachelor and master subjects and thesis, have focused on the integration of mechanical, electronic and programming aspects in new design solutions (end effector, cooperative workspace, artificial vision system integration) and case studies (advanced task programming, cybersecure communication, remote access). These experiences have consolidated the students' acquisition of skills in the transition to professional life by having the close collaboration of the university faculty with the experts of the robotics company.Postprint (published version