Analyzing and Biasing Simulations with PLUMED

This chapter discusses how the PLUMED plugin for molecular dynamics can be used to analyze and bias molecular dynamics trajectories. The chapter begins by introducing the notion of a collective variable and by then explaining how the free energy can be computed as a function of one or more collective variables. A number of practical issues mostly around periodic boundary conditions that arise when these types of calculations are performed using PLUMED are then discussed. Later parts of the chapter discuss how PLUMED can be used to perform enhanced sampling simulations that introduce simulation biases or multiple replicas of the system and Monte Carlo exchanges between these replicas. This section is then followed by a discussion on how free-energy surfaces and associated error bars can be extracted from such simulations by using weighted histogram and block averaging techniques

On the performance of narrow-band internet of things (NB-IoT) for delay-tolerant services

Narrowband IoT (NB-IoT) stands for a radio access technology standardized by the 3GPP organization in Release 13 to enable a large set of use-cases for massive Machine-type Communications (mMTCs). Compared to legacy human-oriented 4G (LTE) communication systems, NB-IoT has game-changing features in terms of extended coverage, enhanced power saving modes, and a reduced set of available functionality. At the end of the day, these features allow for connectivity of devices in challenging positions, enabling long battery life and reducing device complexity. This article addresses the development of the universal testing device for delay-tolerant services allowing for in-depth verification of NB-IoT communication parameters. The presented outputs build upon our long-term cooperation with the Vodafone Czech Republic a.s. company.acceptedVersionPeer reviewe

A perspective on wireless M-bus for smart electricity grids

The Internet of Things (IoT) enables long-range outdoor networks, such as smart grid and municipal lighting, as well as short-range indoor systems for smart homes, residential security, and energy management. Wireless connectivity and standardized communication protocols become an essential technology baseline for these diverse IoT applications. The focus of this work is wireless connectivity for smart metering systems. One of the recent protocols in this field is Wireless M-BUS, which is being widely utilized for remote metering applications across Europe. Therefore, in this paper, we detail a novel multi-platform framework designed to serve as a data generator for the protocol in question. The developed software allows to construct Wireless M-Bus telegrams with a high level of detail according to the EN 13757-4 specification and then schedule them for periodic transmission. The evaluation of the data generator is done in real scenario by using previously developed prototype equipped with IQRF TR72DA communication module acting as a smart meter with implemented software framework. As a result, the evaluation of communication distance between the developed Wireless MBus prototype and commercial gateway was tested in case of indoor scenario at Brno University of Technology, Faculty of Electrical Engineering and Communication.acceptedVersionPeer reviewe

Chování komplexů zinku a nanočástic a nanočástic sulfidu zinečnáteho s použitím tištěných elektrod a spektrometrie

In this study, we focused on microfluidic electrochemical analysis of zinc complexes (Zn(phen)(his)Cl-2, Zn(his)Cl-2) and ZnS quantum dots (QDs) using printed electrodes. This method was chosen due to the simple (easy to use) instrumentation and variable setting of flows. Reduction signals of zinc under the strictly defined and controlled conditions (pH, temperature, flow rate, accumulation time and applied potential) were studied. We showed that the increasing concentration of the complexes (Zn(phen)(his)Cl-2, Zn(his)Cl-2) led to a decrease in the electrochemical signal and a significant shift of the potential to more positive values. The most likely explanation of this result is that zinc is strongly bound in the complex and its distribution on the electrode is very limited. Changing the pH from 3.5 to 5.5 resulted in a significant intensification of the Zn(II) reduction signal. The complexes were also characterized by UV/VIS spectrophotometry, chromatography, and ESI-QTOF mass spectrometry.V této studii jsme se zaměřili na mikrofluidní elektrochemickou analýzu komplexů zinku (Zn (fenyl) (jeho) Cl-2, Zn (jeho) Cl-2) a ZnS kvantové tečky (QDS) za použití tištěných elektrod. Tato metoda byla zvolena z důvodu jednoduchému (snadné použití přístrojového vybavení) a variabilnímu nastavení toků. Byly studovány signály Redukční zinku v rámci přísně definovaných a kontrolovaných podmínek (pH, teplota, průtok, doba akumulace a aplikované potenciál). Ukázali jsme, že zvyšující se koncentrace komplexů (Zn (phen) (jeho) Cl-2, Zn (jeho) Cl-2) vede ke snížení elektrochemického signálu a významný posun potenciálu na více pozitivních hodnot. Nejpravděpodobnějším vysvětlením tohoto výsledku je, že zinek je silně vázána v komplexu a jeho rozložení na elektrodě je velmi omezený. Změna pH 3,5-5,5 vedlo k významnému zesílení Zn (II) signálu snížení. Komplexy byly také charakterizovány pomocí UV spektrofotometrie / VIS, chromatografie a ESI-QTOF hmotnostní spektrometrií. (Přeloženo strojově