<p>Lithium ion batteries have been regarded as one of the most promising and intriguing energy storage devices in modern society since 1990s. A lithium ion battery contains three main components, cathode, anode, and electrolyte, and the performance of battery depends on each component and the compatibility between them. Electrolyte acts as a lithium ions conduction medium and two electrodes contribute mainly to the electrochemical performance. Generally, cathode is the limiting factor in terms of capacity and cell potential, which attracts significant research interests in this field.Different from conventional slurry thick film cathodes with additional electrochemically inactive additives, binder-free thin film cathode has become a promising candidate for advanced high-performance lithium ion batteries towards applications such as all-solid-state battery, portable electronics, and microelectronics. However, these electrodes generally require modifications to improve the performance due to intrinsically slow kinetics of cathode materials. </p> <p>In this thesis work, pulsed laser deposition has been applied to design thin film cathode electrodes with advanced nanostructures and improved electrochemical performance. Both single-phase nanostructure designs and multi-phase nanocomposite designs are explored. In terms of materials, the thesis focuses on manganese based layered oxides because of their high electrochemical performance. In Chapter 3 of the nanocomposite cathode work, well dispersed Au nanoparticles were introduced into highly textured LiNi_0.5Mn_0.3Co_0.2O₂(NMC532) matrix to act as localized current collectors and decrease the charge transfer resistance. To further develop this design, in Chapter 4, tilted Au pillars were incorporated into Li₂MnO₃ with more effective conductive Au distribution using simple one-step oblique angle pulsed laser deposition. In Chapter 5, the same methodology was also applied to grow 3D Li₂MnO₃ with tilted and isolated columnar morphology, which largely increase the lithium ion intercalation and the resulted rate capability. Finally, in Chapter 6, direct cathode integration of NMC532 was attempted on glass substrates for potential industrial applications. </p>

The presented diploma thesis deals with the optimalisation of preparation and the preparation of combined nanostructured antimicrobial biomaterials itself. In the theoretical part, a review focused on used materials and consequently preparation of nanoparticles and nanofibers was elaborated. Furthermore, the used antimicrobial substances – curcumin and ampicillin, and the principle of cytotoxicity assay were described.In practical part the optimalisation process is described. Furthermore the safety of prepared materials and used antimicrobial substances on HaCaT cell line was tested, in order to confirm their possible further use in cosmetic and pharmaceutical industry. Great part of the thesis deals with evaluation of the antimicrobial activity of used substances and prepared combined nanomaterials on multiple microorganisms from grampositive bacteria, gramnegative bacteria and yeasts. Also the release speed of antimicrobial substances from prepared nanomaterials was determined by spectrophotometer. The amount of released ampicillin from prepared nanomaterials was determined by liquid chromatography.

<p>Since the discovery of graphene, two-dimensional (2D) materials have attracted broad interests for transistor applications due to their atomically thin nature. This thesis studies nano-transistors based on 2D materials for several novel applications, including tunneling transistors for low-power electronics and reconfigurable transistors for hardware security.</p><p>The first part of the thesis focuses on tunneling field-effect transistors (TFETs). Since the current injection in a conventional MOSFET depends on thermionic injection over a gate-controlled barrier, the subthreshold swing (SS) of MOSFET is fundamentally limited to 60 mV/dec at room temperature, hindering the supply voltage scaling of integrated circuits (ICs). Utilizing band-to-band tunneling (BTBT) as current injection mechanism, TFETs overcome the SS limit by filtering out the Fermi tail in the source and achieve steep-slope switching. However, existing demonstrations of TFETs are plagued by low on-currents and degraded SS, largely due to the large tunneling distances caused by non-scaled body thicknesses, making 2D materials a promising candidate as channel materials for TFETs. In this thesis, we demonstrate a prototype TFET based on black phosphorus (BP) adopting electrostatic doping that is tuned by multiple top-gates, which allows the device to be reconfigured into multiple operation modes. The band-to-band tunneling mechanism is further confirmed by source-doping-dependent and temperature-dependent measurements, and the performance improvement of BP TFETs with further body and oxide thicknesses scaling is projected by atomistic simulation. In addition, a vertical BP TFET with a large tunneling area is also demonstrated, and negative differential resistance (NDR) is observed in the device.</p><p>The second part of the thesis focuses on reconfigurable nano-transistors with tunable p- and n-type operations and the implementation of hardware security based on such transistors. Polymorphic gate has been proposed as a hardware security primitive to protect the intellectual property of ICs from reverse engineering, and its operation requires transistors that can be reconfigured between p-type and n-type. However, a traditional CMOS transistor relies on substitutional doping, and thus its polarity cannot be altered after the fabrication. By contrast, 2D nano-transistors can attain both electron and hole injections. In this thesis, we review the Schottky-barrier injection in 2D transistors and demonstrate the feasibility of achieving complementary p-type and n-type transistors using BP as channel material by adopting metal contacts with different work functions. In this design, however, the discrepancy in the p-FET and n-FET device structures makes it unsuitable for reconfigurable transistors. Therefore, we continue to modify the device design to enable reconfigurable p-type and n-type operations in the same BP transistor. Finally, a NAND/NOR polymorphic gate is experimentally demonstrated based on the reconfigurable BP transistors, showing the feasibility of using 2D materials to enable hardware security.</p><p>In the last part, we demonstrate an artificial sub-60 mV/dec switching in a metal-insulator-metal-insulator-semiconductor (MIMIS) transistor. Negative capacitance FETs (NC-FETs) have attracted wide interest as promising candidates for steep-slope devices. However, the detailed mechanisms of the observed steep-slope switching are under intense debate. We show that sub-60 mV/dec switching can be observed in a WS2 transistor with an MIMIS structure – without any ferroelectric component. Using a resistor-capacitor (RC) network model, we show that the observed steep-slope switching can be attributed to the internal gate voltage response to the chosen varying gate voltage scan rates. Our results indicate that the measurement-related artefacts can lead to observation of sub-60 mV/dec switching and that experimentalists need to critically assess their measurement setups.</p>

<p>Predmet istraživanja ove disertacije je mogućnost kori&scaron;ćenja nano nula<br />valentnog gvožđa stabilizovanog sa bentonitom, kaolinitom i karboksimetil<br />celulozom za imobilizaciju te&scaron;kih metala, kao i pona&scaron;anje i sudbina metala u<br />sedimentu. Istraživanja je usmero u dva pravca: prvi deo istraživanja ima za cilj,<br />pre svega da defini&scaron;e bolje razumevanje pona&scaron;anja metala u sedimentu i<br />određivanje njihove potencijalne mobilnost, biodostupnost i potencijalne<br />toksičnost na osnovu metoda sekvencijalne ekstrakcione procedure, kiselo<br />volatilnog sulfida i simultano ekstrahovanih metalau netretiranim i tretiranim<br />uzorcima sedimenta. Takođe, određena je efikasnosti kori&scaron;ćenja nanomaterijala<br />za imobilizaciju metala u sedimentu iz tretiranih sme&scaron;a kori&scaron;ćenjem tzv. testova<br />&bdquo;izluživanja&ldquo; kao i definisanje dominantnog mehanizma izluživanja koji<br />omogućava transport metala. Drugi deo istraživanja&nbsp; ima za cilj ispitivanje<br />mogućnosti primene nano nula valentnog gvožđa obloženog sa bentonitom,<br />kaolinitom i karboksimetilcelulozom za tretman zagađenog sedimenta na lokaciji<br />(in-situ), uz određivanje potencijalnog rizika po okolinu na osnovu rezultata<br />sekvencijlane ekstrakcione procedure i ekstrakcija&nbsp; u jednom koraku nakon<br />tretmana. Primenjeni su i modifikovani testovi izluživanja sa ciljem &scaron;to bolje<br />simulacije realnih uslova. Rezultati dobijeni simulacijom ovih uslova i daljom<br />karakterizacijom sme&scaron;a, kako sa nanomaterijalom tako i sme&scaron;a sa glinom,<br />omogućuju izradu modela pona&scaron;anja metala u smislu dugoročnog &quot;izluživanja&quot; iz<br />tretiranog (stabilizovanog) sedimenta kao i procenukoji materijali su efikasniji<br />za imobilizaciju toksičnih metala u sedimentu.</p> / <p>This thesis explores the possibility of using nano&nbsp; zero valent iron stabilized with<br />bentonite, kaolinite, and carboxymethyl cellulose for the immobilization of heavy<br />metals, as well as the behaviour and fate of metalsin sediments. Research is focused<br />in two directions: the first part of the study aimsto find a better understanding of the<br />behaviour of metals in sediments and to determine their potential mobility,<br />bioavailability and potential toxicity based on sequential extraction procedures and<br />acid volatile sulphides and simultaneously extracted metals methods, in untreated and<br />treated sediment samples. The efficacy of using nanomaterials for the immobilization<br />of metals in sediments is also determined, by applying &quot;leaching&quot; tests to the treated<br />mixtures and defining the dominant leaching mechanism that enables the transport of<br />metals. The second part of the study aims to examine the possibilities of applying<br />nano zero valent iron coated with bentonite, kaolinite and carboxymethyl cellulose for<br />the treatment of contaminated sediment in-situ, to&nbsp; determine the potential risk posed<br />to the environment after treatment, based on the results of sequential extraction<br />procedures and a single step extraction. Modified leaching tests were applied in order<br />to achieve better simulation of real conditions. The results of simulating these<br />conditions and further characterization of mixtureswith both nanomaterials and clay,<br />provide a long term &quot;leaching&quot; model for the behaviour of metals in the treated<br />(stabilized) sediments, as well as assessing which&nbsp; materials are most effective for the<br />immobilization of toxic metals in sediments.</p>

<p>Detection and control of humidity is very important in our everyday life.<br />Humidity sensors are used in many areas, such as meteorology,<br />environmental protection, medicine, food industry, agriculture, etc.<br />Various transduction techniques, such as capacitive, resistive, acoustic,<br />optical and mechanical, have been adopted for the design of humidity<br />sensors.In the last two decades, carbon nanomaterials materials,<br />especially graphene, are taking their place in the production of humidity<br />sensors. In addition to graphene, graphene oxide (Graphene-oxide-GO)<br />is involved in many areas from electronics to sensors. Printed electronics<br />increasingly becomes the leading technology in the fabrication of<br />sensors. In addition to inexpensive manufacturing and additive processes<br />with reduced infrastructure, the benefits of printed technology are lowpower<br />components, flexible, transparent, thin, components that can be<br />embedded in/on clothes, as well as the production of a large number of<br />components. In the last few years, robots are more involved in human&rsquo;s<br />life, which has led to the need for advanced research in the field of<br />robotics. People communicate with the environment using four senses:<br />touch, hearing, sight and taste. The sense of touch allows people to grab<br />various objects, lift them, perform various tasks, etc. For this reason, it is<br />very important to develop touch sensors, that is, the sensors that will be<br />incorporated into robotic fingers. As one type of such sensor, Force<br />Sensing Resistors (FSR) are used. In these sensors, there is a change in<br />resistance if the sensor is affected by a certain force.</p> / <p>Детекција и контрола влажности су од суштинског значаја у нашем<br />свакодневном животу. Сензори влаге се користе у многим областима,<br />као што су метеорологија, заштита животне средине, медицина,<br />прехрамбена индустрија, пољопривреда, итд. За дизајн сензора влаге<br />углавном се користе капацитивне, резистивне, акустичне, механичке<br />или оптичке структуре. У посљедње двије деценије све више се користе<br />наноструктурни угљенични материјали, посебно графен. Поред графена<br />велику пажњу у многим областима од електронике до сензора је<br />привукао графен-оксид (Graphene-oxide - GO). Штампана електроника<br />све више постаје водећа технологија у изради сензора. Поред јефтине<br />израде и адитивних процеса са смањеном инфраструктуром, предности<br />штампане технологије су компоненте мале масе, савитљиве,<br />транспарентне, танке, компоненте које се могу уградити у/на гардеробу<br />и носити, као и производња великог броја компоненти. У последњих<br />неколико година роботи се све више укључују у људски живот, што је<br />довело до потребе за усавршавањем у области роботике. Људи са<br />окружењем комуницирају помоћу четири чула: додира, слуха, вида и<br />укуса. Чуло додира људима омогућава да дохвате различите предмете,<br />подигну их, обављају различите задатке, итд. Из тог разлога је развој<br />сензора додира, односно сензора који би се уградили у роботске прсте,<br />од веома великог значаја. Као једна врста таквих сензора су отпорнички<br />сензори силе (Force Sensing Resistors - FSR). Код ових сензора долази<br />до промјене отпорности уколико се на сенсор дјелује одређеном силом.</p> / <p>Detekcija i kontrola vlažnosti su od suštinskog značaja u našem<br />svakodnevnom životu. Senzori vlage se koriste u mnogim oblastima,<br />kao što su meteorologija, zaštita životne sredine, medicina,<br />prehrambena industrija, poljoprivreda, itd. Za dizajn senzora vlage<br />uglavnom se koriste kapacitivne, rezistivne, akustične, mehaničke<br />ili optičke strukture. U posljednje dvije decenije sve više se koriste<br />nanostrukturni ugljenični materijali, posebno grafen. Pored grafena<br />veliku pažnju u mnogim oblastima od elektronike do senzora je<br />privukao grafen-oksid (Graphene-oxide - GO). Štampana elektronika<br />sve više postaje vodeća tehnologija u izradi senzora. Pored jeftine<br />izrade i aditivnih procesa sa smanjenom infrastrukturom, prednosti<br />štampane tehnologije su komponente male mase, savitljive,<br />transparentne, tanke, komponente koje se mogu ugraditi u/na garderobu<br />i nositi, kao i proizvodnja velikog broja komponenti. U poslednjih<br />nekoliko godina roboti se sve više uključuju u ljudski život, što je<br />dovelo do potrebe za usavršavanjem u oblasti robotike. LJudi sa<br />okruženjem komuniciraju pomoću četiri čula: dodira, sluha, vida i<br />ukusa. Čulo dodira ljudima omogućava da dohvate različite predmete,<br />podignu ih, obavljaju različite zadatke, itd. Iz tog razloga je razvoj<br />senzora dodira, odnosno senzora koji bi se ugradili u robotske prste,<br />od veoma velikog značaja. Kao jedna vrsta takvih senzora su otpornički<br />senzori sile (Force Sensing Resistors - FSR). Kod ovih senzora dolazi<br />do promjene otpornosti ukoliko se na sensor djeluje određenom silom.</p>

This disseration covers the processing and characterization of nanocellulose polymer composites. In this disseration, two fiber spinning methods were developed to create high stiffness nanocomposite fibers from renewably-sourced materials and the properties of these nanocomposites were evaluated. Additionally, bulk nanocomposites were created and some of the properties of these materials, for different types of nanoparticles, are also discussed. Evaluation of nanocellulose as a nucleation agent in poly(lactic acid) is also presented for very small concentrations of nanocelluloses in a plasticized polymer.

The emerging field of nanomaterials has raised a number of fascinating scientific questions that remain unanswered. Molecular theory and computer simulation are key tools to unlocking future discoveries in materials science, and various computational techniques and results toward this goal are elucidated here. High-performance computing methods (utilizing the latest supercomputers and codes) have been developed to explore and predict the chemistry and physical properties of systems as diverse as Metal-Organic Frameworks, discrete nanocubes, photoswitch molecules, porphyrins and several interesting enzymes. In addition, highlights of fundamental statistical physics, such as the Feynman-Hibbs effective partition function and generalized ensemble theory, are expounded and upon from the perspective of both research and pedagogy.

L’ingénierie de nanomatériaux hybrides semi-conducteurs/plasmoniques représente une technologie durable en raison de l’efficacité parfaite du couplage pour améliorer, rénover et enrichir les propriétés des composants intégrés. Ce couplage a pour résultat la variation des propriétés fonctionnelles du système, grâce auquel les plasmons de surface générés par les métaux peuvent améliorer la séparation des charges, l’absorption de la lumière et la luminescence du semi-conducteur. Ce phénomène permet de fortes interactions avec d'autres éléments photoniques tels que les émetteurs quantiques. Ces fonctionnalités aux multiples facettes découlent de l'interaction synergique exciton-plasmon entre les unités liées. Ainsi, les nanomatériaux hybrides conviennent à diverses applications, notamment : conversion de l'énergie solaire, dispositifs optoélectroniques, diodes électroluminescentes (LED), photocatalyse, détection biomédicale, etc. Les nanostructures Au-ZnO suscitent un intérêt croissant dans ces applications où le couplage de ZnO à de nanoparticules d’or (GNPs) favorise la réponse du système dans le domaine du visible grâce à leur résonance plasmon de surface (SPR). En fonction de la taille de deux nanomatériaux, de la distance qui les sépare et leurs rapports massiques dans un échantillon, les propriétés des particules hybrides peuvent varier. Dans ce contexte, nous nous sommes concentrés sur la construction de nano-cristaux (NCs) de ZnO purs de dimensions contrôlables, puis incorporés dans des solutions de GNPs par une simple voie chimique. Ce travail est divisé en deux parties : la première consiste à effectuer une synthèse de nanocristaux de ZnO (NCs) purs présentant d'excellentes propriétés de photoluminescence dans l’UV. Ceci a été réalisé par une synthèse à basse température, aboutissant à des structures rugueuses et amorphes. La synthèse a été suivie d'un traitement post-thermique afin de cristalliser les nanoparticules obtenues. Une étude structurale et optique poussée a été établie à la suite de la synthèse (SEM, TEM, DRX, photoluminescence). Les activités photocatalytiques des ZnO NCs ont été étudiées en mesurant leur capacité à dégrader le bleu de méthylène (MB). De plus, la relation entre les structures en ZnO, la luminescence et les propriétés photocatalytiques a été explorée en détail. Dans la deuxième étape, les ZnO NCs obtenus ont été couplés ajoutés à des nanoparticules d'or de tailles et fractions volumiques variables. Le rôle effectif des GNPs concernant leur morphologie, leur contenu et leur effet SPR sur la photoémission des nanostructures de ZnO est souligné par le transfert de charge et / ou d'énergie entre les constituants du système hybride. De plus, l’activité photocatalytique du système hybride a été examinée. Comme débouché et perspective de ce travail de thèse, l'intégration des ZnO NC dans une couche nanoporeuse de polymère (PMMA) a été réalisée et caractérisée afin d'obtenir un substrat de large surface à base de ZnO. Les ZnO NCs assemblés dans du PMMA pourraient être des substrats prometteurs en tant que catalyseurs pour la croissance de nanofils de ZnO, de nanomatériaux métalliques et de matériaux hybrides. / Hybrid heterojunctions composed of semiconductors and metallic nanostructures have perceived as a sustainable technology, due to their perfect effectiveness in improving, renovating, and enriching the properties of the integrated components. The cooperative coupling results in the variation of the system’s functional properties, by which the metal-generated surface plasmon resonance can enhance the charge separation, light absorption, as well as luminescence of the semiconductor. This phenomenon enables strong interactions with other photonic elements such as quantum emitters. These multifaceted functionalities arise from the synergic exciton-plasmon interaction between the linked units. Thereby, hybrid systems become suitable for various applications including: solar energy conversion, optoelectronic devices, light-emitting diodes (LED), photocatalysis, biomedical sensing, etc. Au-ZnO nanostructures have received growing interest in these applications, where the deposition of gold nanoparticles (GNPs) promotes the system’s response towards the visible region of the light spectrum through their surface plasmon resonance (SPR). Based on a specific size and purity of ZnO nanostructures, as well as the GNPs, and a definite inter-distance between the nanoparticles, the properties of the ZnO nanostructures are varied, especially the photoemission and photocatalytic ones. In this context, we have focused on the construction of size-tunable ZnO nanocrystals (NCs), then incorporated into GNPs solutions using a simple chemical way. This work is divided into two parts: the first is to perform synthesis of pure ZnO NCs having excellent UV photoluminescence. This was achieved through a low-temperature aqueous synthesis, resulting in rough and amorphous structures. The synthesis was followed by a post-thermal treatment in order to crystallize the obtained particles. The synthesis was followed by structural and optical studies (SEM, TEM, XRD, photoluminescence). The photocatalytic activities of ZnO NCs were studied through tailoring their ability to degrade the methylene blue (MB) dye. In addition, the relationship between ZnO structures, luminescence, and photocatalytic properties was explored in details. In the second step, the obtained ZnO NCs were added to gold nanoparticles of various sizes and volume fractions. The effective role of GNPs concerning their size, amount, and their capping molecule on the photoemission of the ZnO nanostructures was emphasized through the charge and/or energy transfer between the constituents in the hybrid system. In the same way, the systems photocatalytic activities were examined after coupling ZnO to GNPs. Further advancement in the integration of the ZnO NCs into PMMA polymer layers was featured in order to obtain large area template of homogenous ZnO properties. The PMMA-assembled ZnO nanoparticles could be promising substrates as catalysts for growing ZnO nanowires, metallic nanoparticles and hybrid nanomaterials.

<p>Novel computational paradigms based on non-von Neumann architectures are being extensively explored for modern data-intensive applications and big-data problems. One direction in this context is to harness the intrinsic physics of spintronics devices for the implementation of nanoscale and low-power building blocks of such emerging computational systems. For example, a Probabilistic Spin Logic (PSL) that consists of networks of p-bits has been proposed for neuromorphic computing, Bayesian networks, and for solving optimization problems. In my work, I will discuss two types of device-components required for PSL: (i) p-bits mimicking binary stochastic neurons (BSN) and (ii) compound synapses for implementing weighted interconnects between p-bits. Furthermore, I will also show how the integration of recently discovered van der Waals ferromagnets in spintronics devices can reduce the current densities required by orders of magnitude, paving the way for future low-power spintronics devices.</p> <p>First, a spin-device with input-output isolation and stable magnets capable of generating tunable random numbers, similar to a BSN, was demonstrated. In this device, spin-orbit torque pulses are used to initialize a nano-magnet with perpendicular magnetic anisotropy (PMA) along its hard axis. After removal of each pulse, the nano-magnet can relax back to either of its two stable states, generating a stream of binary random numbers. By applying a small Oersted field using the input terminal of the device, the probability of obtaining 0 or 1 in binary random numbers (P) can be tuned electrically. Furthermore, our work shows that in the case when two stochastic devices are connected in series, “P” of the second device is a function of “P” of the first p-bit and the weight of the interconnection between them. Such control over correlated probabilities of stochastic devices using interconnecting weights is the working principle of PSL.</p> <p>Next my work focused on compact and energy efficient implementations of p-bits and interconnecting weights using modified spin-devices. It was shown that unstable in-plane magnetic tunneling junctions (MTJs), i.e. MTJs with a low energy barrier, naturally fluctuate between two states (parallel and anti-parallel) without any external excitation, in this way generating binary random numbers. Furthermore, spin-orbit torque of tantalum is used to control the time spent by the in-plane MTJ in either of its two states i.e. “P” of the device. In this device, the READ and WRITE paths are separated since the MTJ state is read by passing a current through the MTJ (READ path) while “P” is controlled by passing a current through the tantalum bar (WRITE path). Hence, a BSN/p-bit is implemented without energy-consuming hard axis initialization of the magnet and Oersted fields. Next, probabilistic switching of stable magnets was utilized to implement a novel compound synapse, which can be used for weighted interconnects between p-bits. In this experiment, an ensemble of nano-magnets was subjected to spin-orbit torque pulses such that each nano-magnet has a finite probability of switching. Hence, when a series of pulses are applied, the total magnetization of the ensemble gradually increases with the number of pulses</p> <p>applied similar to the potentiation and depression curves of synapses. Furthermore, it was shown that a modified pulse scheme can improve the linearity of the synaptic behavior, which is desired for neuromorphic computing. By implementing both neuronal and synaptic devices using simple nano-magnets, we have shown that PSL can be realized using a modified Magnetic Random Access Memory (MRAM) technology. Note that MRAM technology exists in many current foundries.</p> <p>To further reduce the current densities required for spin-torque devices, we have fabricated heterostructures consisting of a 2-dimensional semiconducting ferromagnet (Cr₂Ge₂Te₆) and a metal with spin-orbit coupling metal (tantalum). Because of properties such as clean interfaces, perfect crystalline nanomagnet structure and sustained magnetic moments down to the mono-layer limit and low current shunting, 2D ferromagnets require orders of magnitude lower current densities for spin-orbit torque switching than conventional metallic ferromagnets such as CoFeB.</p>

<p>The use of atomistic level simulations like molecular dynamics are becoming a key part in the process of materials discovery, optimization and development since they can provide complete description of a material and contribute to understand the response of materials under certain conditions or to elucidate the mechanisms involved in the materials behavior.</p> <p>We will discuss to cases in which molecular dynamics simulations are used to characterize and understand the behavior of materials: i) prediction of properties of small organic crystals in order to be implemented in a multiscale modeling framework which objective is to predict mechanically induced amorphization without experimental input other than</p> <p>the molecular structure and ii) characterization of temperature dependent spatio-temporal domains of high mobility torsions in several bulk polymers, thin slab and isolated chains; strikingly we observe universality in the percolation of these domains across the glass transition.</p> <p>However, as in any model, validation of the predicted results against appropriate experiments is a critical stage, especially if the predicted results are to be used in decision making. Various sources of uncertainties alter both modeling and experimental results and therefore the validation process. We will present molecular dynamics simulations to assess uncertainties associated with the prediction of several important properties of thermoplastic polymers; in which we independently quantify how the predictions are affected by several sources. Interestingly, we nd that all sources of uncertainties studied influence predictions, but their relative importance depends on the specific quantity of interest.</p>