BEGIN:VCALENDAR
VERSION:2.0
PRODID:icalendar-ruby
CALSCALE:GREGORIAN
METHOD:PUBLISH
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/34653/536464
DTSTART:20230605T100000Z
DTEND:20230607T110000Z
CLASS:PUBLIC
CREATED:20230525T124333Z
DESCRIPTION:The Mainz Material Simulation Days is a traditional biannual me
 eting. Biology poses many challenges to physics\; the systems are often co
 mplex and inhomogeneous\, while maintaining function. This workshop aims t
 o target existing\, and upcoming challenges for soft matter\, both technic
 al and conceptual.
LAST-MODIFIED:20230525T125117Z
LOCATION:Max Planck Institute for Polymer Research\, Raum: Hermann Stauding
 er Lecture Hall
SUMMARY:Current and upcoming challenges posed by biology in soft matter
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/34653/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/34450/536464
DTSTART:20230531T113000Z
DTEND:20230531T123000Z
CLASS:PUBLIC
CREATED:20230503T080322Z
DESCRIPTION: Gels with thermoreversible physical crosslinks show great prom
 ise for designing materials with tuneable rheology and self-healing proper
 ties. However\, many questions remain to be answered before the goal of ta
 iloring a gel’s macroscopic properties by controlling molecular scale pa
 rameters\, can be achieved. We show that considerable progress in this dir
 ection can be made by examining the behaviour of physical gels near the ge
 l transition with the help of Brownian dynamics simulations. Due to the sc
 ale-free and semidilute character of critical gels\, fully capturing their
  structure and dynamics requires the inclusion of associative interactions
  between sticky monomers\, solvent-mediated hydrodynamic interactions betw
 een all the monomers in a large simulation volume\, and time scales spanni
 ng several orders of magnitude. We have adapted Jim Swans’ algorithm for
  the efficient computation of hydrodynamic interactions in colloids to pol
 ymer chains\, making the simulation of the dynamics of physical gels at th
 e transition point tractable for the first time. Rheological properties su
 ch as the zero-shear viscosity and relaxation modulus are investigated sys
 tematically as functions of polymer concentration and binding energy betwe
 en associative sites. We show the structural emergence of a gel as a power
  law distribution of chain cluster sizes\, indicating a divergence of the 
 average cluster size. It is shown that a system-spanning network can form 
 regardless of binding energy at sufficiently high concentration. However\,
  the contribution to the stress sustained by this physical network can dec
 ay faster than other relaxation processes\, even single chain relaxations.
  If the polymer relaxation time scales overlap with short-lived associatio
 ns\, the mechanical response of a gel becomes “evanescent”\, decaying 
 before it can be rheologically observed\, even though the network is insta
 ntaneously mechanically rigid. In our simulations\, the concentration of e
 lastically active chains and the dynamic moduli are computed independently
 . This makes it possible to combine structural and rheological information
  to identify the concentration at which the sol-gel transition occurs as a
  function of binding energy. Further\, it is shown that the competition of
  scales between the sticker dissociation time and the single-polymer relax
 ation time determines if the gel is in the evanescent regime. Finally\, we
  compare the prediction of the concentration at the sol-gel transition by 
 a variety of different static and dynamic signatures of gelation.\nVortrag
 ender: Prof. Ravi Prakash Jagadeeshan
LAST-MODIFIED:20230503T080501Z
LOCATION:Max Planck Institute for Polymer Research\, Raum: Small Lecture Ha
 ll (1.003)
ORGANIZER;CN=Burkhard Duenweg:mailto:duenweg@mpip-mainz.mpg.de
SUMMARY:Evanescent gels and the sol-gel transition in associative polymer s
 olutions
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/34450/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/34449/536464
DTSTART:20230418T123000Z
DTEND:20230418T133000Z
CLASS:PUBLIC
CREATED:20230503T075016Z
DESCRIPTION:Crystallization is often initiated at interfaces. Understanding
  the physical process underlying interface-induced crystallization is of f
 undamental interest and is relevant for many material applications. Interf
 ace-induced crystallization of liquids can occur either by heterogeneous n
 ucleation or by the equilibrium phenomenon of prefreezing. First\, we pres
 ent a combined theoretical and experimental study of the effect of substra
 te-material interactions on the thermodynamics of prefreezing [1-3] and on
  the kinetics of heterogeneous nucleation in model polymers on various sub
 strates [4]. Second\, the knowledge gained about interface-induced crystal
 lization is used to elucidate the role of interfaces for crystal orientati
 on in films of conjugated polymers\, which is important for device perform
 ance. Using polythiophenes as model conjugated polymers\, we show that dif
 ferent crystal orientations can be formed at the interfaces to a substrate
  and vacuum as a result of two competing interfacial interactions. Our res
 ults demonstrate that increasing the polarity of polythiophene side chains
  influences the interactions at the interfaces\, resulting in a change of 
 crystal orientations [5]. Thus\, we disclose the crucial role of interfaci
 al interactions for crystallization kinetics\, thin film morphology\, and 
 control of molecular orientation in films of model and semiconducting poly
 mers.\nVortragender: Dr. Oleksandr Dolynchuk
LAST-MODIFIED:20230503T075152Z
LOCATION:Max Planck Institute for Polymer Research\, Raum: Small Lecture Ha
 ll (1.003)
ORGANIZER;CN=Kostas Daoulas:mailto:daoulas@mpip-mainz.mpg.de
SUMMARY:Interface-Induced Crystallization in Polymers: From Model Systems t
 o Functional Semiconducting Polymers
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/34449/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/31211/536464
DTSTART:20220525T123000Z
DTEND:20220525T133000Z
CLASS:PUBLIC
CREATED:20220504T121112Z
DESCRIPTION:Block copolymers are known for their elaborate microphase separ
 ating capabilities. Due to the many tuning parameters a predictive modelli
 ng approach is required. Molecular dynamics for such large system sizes is
  expensive. On the other hand\, self-consistent field theory is capable of
  simulating much larger systems\, but its mean-field based approximation o
 nly becomes correct when the chain density becomes unrealistically high. A
 s a result some experimental effects such as a first order order-to-disord
 er phase transition are not reproduced. Field-theoretic simulations\, wher
 e fields are not constrained to their mean field value but allowed to fluc
 tuate\, bridge the gap between these methods. I will give an introduction 
 into this method\, with some of the associated phenomena such as the ultra
 violet divergence\, and successful applications in symmetric block copolym
 ers and block copolymer-homopolymer blends.\nVortragende(r): Prof. Bart Vo
 rselaars
LAST-MODIFIED:20221006T082147Z
LOCATION:Digital
ORGANIZER;CN=Kostas Daoulas:mailto:daoulas@mpip-mainz.mpg.de
SUMMARY:Field theoretic simulations of block copolymers at realistic molecu
 lar weights
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/31211/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/28153/536464
DTSTART:20210504T130000Z
DTEND:20210504T140000Z
CLASS:PUBLIC
CREATED:20210430T085222Z
DESCRIPTION:Accurate structural models of biological systems can be obtaine
 d by integrative approaches that properly combine multiple sources of info
 rmation\, such as experimental data and a priori physico-chemical knowledg
 e. In this talk\, I will give an overview of the methodological approaches
  that we have been developing as well as a series of applications to syste
 ms of outstanding biological importance. Specifically\, I will focus on th
 e determination of structural ensembles of intrinsically disordered system
 s using NMR data and on the use of cryo-electron microscopy data to unrave
 l the continuous dynamics of flexible parts of ordered systems. Finally\, 
 I will present an open-source\, freely-available module of the PLUMED libr
 ary (www.plumed.org)\, which enables the simultaneous determination of str
 ucture and dynamics of conformationally heterogeneous systems by integrati
 ng experimental data with a priori information.\nVortragende(r): Prof. Mas
 similiano Bonomi
LAST-MODIFIED:20210430T114144Z
LOCATION:Digital
ORGANIZER;CN=Omar Valsson:mailto:valsson@mpip-mainz.mpg.de
SUMMARY:Methods and applications in integrative structural biology
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/28153/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/28036/536464
DTSTART:20210420T120000Z
DTEND:20210421T130000Z
CLASS:PUBLIC
CREATED:20210418T122941Z
DESCRIPTION:Innovative solar system missions must become increasingly innov
 ative and elaborate since "the low-hanging fruits have already been picked
 ." Solar sails\, which are propelled solely by solar radiation pressure\, 
 are among the key technologies for the future exploration of the solar sys
 tem because they make missions possible that would otherwise be infeasible
  due to their immense propellant requirements. The optimization of solar s
 ail trajectories\, however\, is a difficult task. In the talk\, a method i
 s presented that is based on machine learning\, fusing artificial neural n
 etworks and evolutionary algorithms. Such optimization methods may also be
  applied for subsurface ice melting probes\, as they are required to explo
 re Jupiter's and Saturn's icy moons\, which may harbor life in the oceans 
 beneath their thick ice crusts. Such ice melting probes have been develope
 d at FH Aachen and successfully tested in Antarctic ice. It will be intere
 sting to discuss whether those methods can also be applied in polymer rese
 arch.\nVortragende(r): Prof. Bernd Dachwald
LAST-MODIFIED:20210418T123755Z
LOCATION:Digital
ORGANIZER;CN=Kostas Daoulas:mailto:daoulas@mpip-mainz.mpg.de
SUMMARY:Solar Sails\, Intelligent Trajectory Optimization\, and Subsurface 
 Probes – Key Technologies for Future Solar System Exploration
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/28036/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/27812/536464
DTSTART:20210330T130000Z
DTEND:20210330T140000Z
CLASS:PUBLIC
CREATED:20210330T083337Z
DESCRIPTION:Self-organization and assembly processes are crucial steps in t
 he making of a wide range of materials and\, in turn\, have a great impact
  on their performance. For instance\, the crystal structure\, or polymorph
 \, that forms during nucleation often dictates the bioavailability of phar
 maceutical drugs\, or the mechanical and catalytic properties of metal all
 oys and inorganic nanoparticles. In biology and medicine\, protein folding
  and aggregation processes play a major role in the onset of many neurodeg
 enerative disorders. Similarly\, active\, self-propelled\, objects can for
 m unexpected structures such as colloidal rotors on the micron scale\, or 
 bacterial biofilms\, bird flocks and swarms of unmanned aerial systems on 
 the macroscopic scale. While recent advances in experimental\, theoretical
  &amp\; computational methods have allowed for unprecedented insights into
  the behavior of nonequilibrium systems\, a complete understanding of thes
 e processes has remained elusive so far. For example\, it is still impossi
 ble to predict which crystal structure forms when a liquid crystallizes. S
 imilarly\, the elucidation of the rules of life of swarms and active assem
 blies remains an outstanding challenge\, although it is a necessary starti
 ng point to the successful development of soft matter robotics. In this ta
 lk\, I discuss how my research group leverages computational materials sci
 ence and artificial intelligence to shed light on assembly\, cooperativity
 \, and emergence in hard\, soft and active matter. I show how recent advan
 ces in statistical mechanics and ML-guided simulations shed light on assem
 bly pathways in materials and biological systems. I finally highlight how 
 data science and machine learning methods provide a new way to accelerate 
 discovery in soft autonomous robotics technology.\nVortragende(r): Prof. J
 erome Delhommelle
LAST-MODIFIED:20210330T083835Z
LOCATION:Digital
ORGANIZER;CN=Robinson Cortes Huerto:mailto:corteshu@mpip-mainz.mpg.de
SUMMARY:Assembly\, Cooperativity\, and Emergence: From the AI-Guided Format
 ion of Materials to the Onset of Soft Matter Robotics
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/27812/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26674/536464
DTSTART:20210126T130000Z
DTEND:20210126T140000Z
CLASS:PUBLIC
CREATED:20201129T163459Z
DESCRIPTION:I will present techniques to find reaction coordinates to be us
 ed in conjunction with free energy biasing techniques such as the adaptive
  biasing force method. This allows for instance to improve the sampling of
  configurations of complex proteins. However\, reaction coordinates are of
 ten based on an intuitive understanding of the system\, and one would like
  to complement this intuition or even replace it with automated tools. One
  appealing tool is autoencoders\, for which the bottleneck layer provides 
 a low dimensional representation of high dimensional atomistic systems. I 
 will discuss some mathematical foundations of this method\, and present il
 lustrative applications including alanine dipeptide. Some on-going extensi
 ons to more demanding systems\, namely HSP90\, will also be mentioned by Z
 ineb Belkacemi\, the PhD student working on this project.\nVortragende(r):
  Prof. Gabriel Stoltz
LAST-MODIFIED:20210114T195524Z
LOCATION:Digital see link
ORGANIZER;CN=Burkhard Duenweg:mailto:duenweg@mpip-mainz.mpg.de
SUMMARY:Finding reaction coordinates with machine learning techniques for f
 ree energy computations
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26674/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/27030/536464
DTSTART:20210119T130000Z
DTEND:20210119T140000Z
CLASS:PUBLIC
CREATED:20210112T092115Z
DESCRIPTION:Parallel computing has developed as a central tool in scientifi
 c computing to solve large scale problems involving huge number of degrees
  of freedom\, complex geometries or coupled applications. The parallel eff
 iciency is key for estimating to which degree the computational resources 
 are used\, or whether there is still potential to speed up an application 
 by organising data or workflow in a different way across processors. To re
 duce the wall clock time of an application\, a goal might be to use as man
 y processors of a parallel architecture as possible. However\, scalability
  of a parallel application depends on a number of characteristics\, among 
 which is efficient communication\, equal distribution of work or efficient
  data layout.Many parallel applications\, especially particle or mesh base
 d algorithms like Molecular Dynamics or Lattice Boltzmann methods\, are im
 plemented by domain decomposition techniques\, where processors administra
 te certain geometrical regions of a physical system. In such cases\, unequ
 al work load in the processor network is to be expected when particles are
  not distributed homogeneously or the computation cost of particle interac
 tions is not equal in each part of the system. Also in the case where hete
 rogeneous architecture components are coupled together in a complex cluste
 r network (e.g. CPU-GPU\, different types of CPUs or different network spe
 eds) wall clock times for solving a problem with the same number of degree
 s of freedom will vary across the parallel application. For these scenario
 s the code has to decide how to redistribute the work among processes acco
 rding to a work sharing protocol or to dynamically adjust computational do
 mains\, to balance the workload.In the seminar\, I will give an introducti
 on to the problem of load balancing and discuss various methods to redistr
 ibute data or re-organise the domain decomposition to improve and optimise
  the work load and to improve parallel efficiency and scalability. As an o
 utlook I will discuss developments from the European Centre of Excellence 
 E-CAM\, where different methods have been implemented into a library\, whi
 ch can be used in community codes.\nVortragende(r): Prof. Godehard Sutmann
LAST-MODIFIED:20210114T195706Z
LOCATION:Digital see link
ORGANIZER;CN=Burkhard Duenweg:mailto:duenweg@mpip-mainz.mpg.de
SUMMARY:Dynamic Load Balancing for Parallel Particle Simulations
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/27030/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26716/536464
DTSTART:20201215T130000Z
DTEND:20201215T140000Z
CLASS:PUBLIC
CREATED:20201203T125649Z
DESCRIPTION:External fields\, thermal and electromagnetic\, induce a range 
 of non-equilibrium effects in complex fluids consisting of nanoparticle su
 spensions (Soret\, Seebeck\, Peltier effects)\, which can be exploited in 
 energy conversion (thermoelectrics)\, analytical devices for detection of 
 biomolecules\, or nanoparticle transport and assembly. The combination of 
 Non-Equilibrium multiscale simulations and theory has paved the way to exp
 lain the physical behaviour of complex fluids under external fields\, show
 ing that their response is much richer than previously predicted. I will d
 iscuss how simulation techniques can be used to obtain thermophysical prop
 erties relevant in energy conversion problems and to uncover novel non-equ
 ilibrium effects in complex fluids\, associated to the coupling of interna
 l degrees of freedom of molecules and colloids with thermal fields.\nVortr
 agende(r): Pof. Fernando Bremse
LAST-MODIFIED:20201203T125743Z
LOCATION:Digital see link
ORGANIZER;CN=Robinson Cortes Huerto:mailto:corteshu@mpip-mainz.mpg.de
SUMMARY:Taming complex fluids with thermal fields
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26716/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26651/536464
DTSTART:20201208T133000Z
DTEND:20201208T143000Z
CLASS:PUBLIC
CREATED:20201126T110128Z
DESCRIPTION:Recent advancements in the understanding of the dynamics of sof
 t matter is presented\, concentrating on polymer melts with some outlook o
 n semiconducting polymers and lipid membranes in solution. Traditionally\,
  techniques like rheology are very popular\, as these enable high-throughp
 ut experiments that help connect model materials with applications. Despit
 e substantial progress\, even the simplest model materials are not entirel
 y understood\, at least when it comes to a simultaneous modeling of experi
 mental results from different techniques. This indicates that there is sti
 ll a lack of information that prevents holistic understanding. This presen
 tation concentrates on augmented analysis of recent experimental results o
 n bottlebrush polymer melts\, semiconducting polymers in solutions\, and l
 ipid membranes. Using the advantage of length- and time-scale dependent in
 formation of neutron spectroscopy\, we distinguish different processes in 
 polymer melts\, nanocomposites\, bottlebrushes\, semiconducting polymers\,
  and lipid membranes. As the results point to a generic picture\, the proc
 edures used appear to be a promising path to further elevate fundamental u
 nderstanding of polymers\, including confined chains and architectures of 
 increasing complexity.\nVortragende(r): Prof. Gerald Schneider
LAST-MODIFIED:20201203T171719Z
LOCATION:Digital see link
ORGANIZER;CN=Kostas Daoulas:mailto:daoulas@mpip-mainz.mpg.de
SUMMARY:Dynamics of Soft Matter in Increasingly Complex Environments
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26651/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26673/536464
DTSTART:20201201T130000Z
DTEND:20201201T140000Z
CLASS:PUBLIC
CREATED:20201129T154741Z
DESCRIPTION:Billion atom simulations are just now becoming possible in mole
 cular simulation for nanoseconds. We've also crossed the millisecond barri
 er for simulating biomacromolecules. What's left? Unfortunately\, a typica
 l cell contains 100 trillion atoms. Even simulating something like a polym
 er nanoparticle (~100 million atoms) has timescales of interest far beyond
  nanoseconds. One way around the length-scale limitation is coarse-grained
  simulation. Coarse-graining requires two ingredients: (i) a mapping that 
 determines how to group atoms into coarse beads and (ii) a force field tha
 t describes these interactions. In this talk\, I will describe our recent 
 progress on determining mapping operators\, which has previously been an a
 rcane topic with little rigor. We've developed novel theory\, shown what r
 ole symmetry plays\, and developed ML models that find mappings for arbitr
 ary molecular systems. Finding the force field of a coarse-grained model i
 s a rich field with a long history. Typically\, it is broken into two type
 s: top-down\, where we choose the force field to reproduce an observed pho
 nemenon in experiment\; and bottom-up\, where we draw upon the observed fo
 rces in a molecular simulation. I will describe our recent work on combini
 ng these approaches to create hybrid top-down/bottom-up models via the pri
 nciple of maximum entropy.\nVortragende(r): Prof. Andrew White
LAST-MODIFIED:20201210T105422Z
LOCATION:Digital see link
ORGANIZER;CN=Joseph Rudzinski:mailto:rudzinski@mpip-mainz.mpg.de
SUMMARY:Improving accuracy of systematic coarse-grained simulations
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26673/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26641/536464
DTSTART:20201124T130000Z
DTEND:20201124T140000Z
CLASS:PUBLIC
CREATED:20201125T103929Z
DESCRIPTION:In this talk\, I will describe ongoing efforts in my group aime
 d at developing an accurate simulation model to study the thermodynamics a
 nd kinetics of multiprotein assembly. We use a "top-down" approach for con
 structing a Cα-based (one interaction site per amino acid) protein model.
  Development of the proposed model involves comparisons with experimental 
 data available from the recent literature as well as comparisons with atom
 istic simulations of a single protein chain. The usefulness of our approac
 h will be demonstrated by discussing results on multiple biological system
 s of interest. Of particular interest to us is the formation of liquid-lik
 e assemblies of disordered proteins that have been found to be important f
 or the physiological function of membraneless compartments in living cells
  including the nucleolus and ribonucleoprotein (RNP) granules as well as m
 any organelles in prokaryotic cells.\nVortragende(r): Prof. Jeetain Mittal
LAST-MODIFIED:20201126T105022Z
LOCATION:Max-Planck-Institut für Polymerforschung\, Raum: Digital see link
ORGANIZER;CN=Joseph Rudzinski:mailto:rudzinski@mpip-mainz.mpg.de
SUMMARY:Development of a coarse-grained model for liquid-like protein assem
 blies
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26641/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26672/536464
DTSTART:20201110T133000Z
DTEND:20201110T133000Z
CLASS:PUBLIC
CREATED:20201129T153603Z
DESCRIPTION:Quantum computing is emerging as a new paradigm for the solutio
 n of a wide class of problems that are not accessible by conventional high
  performance classical computers. Quantum computers can in principle effic
 iently solve problems that require exponential resources on classical hard
 ware\, even when using the best known classical algorithms. In the last fe
 w years\, several interesting solutions with potential quantum speedup hav
 e been brought forward in the domain of quantum physics\, like the quantum
  phase estimation and the hybrid variational quantum eigensolver [1] for t
 he solution of optimization problems. The original idea that a quantum com
 puter can potentially solve many-body quantum mechanical problems more eff
 iciently than classical computers is due toR. Feynman who proposed the use
  of quantum algorithms to investigate the fundamental properties of nature
  at the quantum scale. In particular\, the solution of the electronic stru
 cture and statistical mechanics problems is a challenging computational ta
 sk as the number of resources increases exponentially with the number of d
 egrees of freedom. Thanks to the development of new quantum technologies w
 itnessed over the last decades\, we have now the possibility to address th
 is class of problems with the help quantum computers. To achieve this goal
 \, new quantum algorithms able to best exploit the potential quantum speed
 up of state-of-the-art noisy quantum hardware have also been developed [2\
 ,3]. In this talk\, I will first introduce the basics of quantum computing
  using superconducting qubits\, focusing on those aspects that are crucial
  for the implementation of quantum chemistry and physics algorithms. In th
 e second part\, I will highlight the potential advantages of the new gener
 ation of quantum algorithms for applications in electronic structure calcu
 lations for ground [4] and excited states [5]\, molecular dynamics [6]\, a
 nd statistical physics [7].\nVortragende(r): Dr. Ivano Tavernelli
LAST-MODIFIED:20201129T154021Z
LOCATION:
ORGANIZER;CN=Omar Valsson:mailto:valsson@mpip-mainz.mpg.de
SUMMARY:Quantum computing and its applications in chemistry and physics
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26672/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26671/536464
DTSTART:20201103T100000Z
DTEND:20201103T110000Z
CLASS:PUBLIC
CREATED:20201129T152601Z
DESCRIPTION:Friction is a ubiquitous phenomenon that greatly affects our ev
 eryday lives and is responsible for large amounts of energy loss in indust
 rialised societies. Layered materials such as graphene have interesting fr
 ictional properties and are often used as (additives to) lubricants to red
 uce friction and protect against wear. Experimental Atomic Force Microscop
 y studies and detailed simulations have shown a number of intriguing effec
 ts such as friction strengthening and dependence of friction on the number
  of layers covering a surface. Here\, we propose a simple\, fundamental\, 
 model for friction on thin sheets. We use our model to explain a variety o
 f seemingly contradictory experimental as well as numerical results. This 
 model can serve as a basis for understanding friction on thin sheets\, and
  opens up new possibilities for ultimately controlling their friction and 
 wear protection.\nVortragende(r): Prof. Astrid de Wijn
LAST-MODIFIED:20201129T152606Z
LOCATION:Digital see link
ORGANIZER;CN=Robinson Cortes Huerto:mailto:corteshu@mpip-mainz.mpg.de
SUMMARY:Understanding the friction of atomically thin layered materials
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26671/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26670/536464
DTSTART:20201027T130000Z
DTEND:20201027T140000Z
CLASS:PUBLIC
CREATED:20201129T151418Z
DESCRIPTION:Amyloid fibrils are well-ordered supramolecular polymers consis
 ting of thousands of protein molecules connected via intermolecular hydrog
 en bonds. For intrinsically disordered proteins (IDP)\, amyloid form is th
 ermodynamically more stable than the native form\, and its formation in hu
 man body can lead to pathology. Namely\, misfolding of small intrinsically
  disordered neuronal protein α-synuiclein is a hallmark of Parkinson's di
 sease. The fibrillization is an autocatalytic process that can be induced 
 by small amounts of pathological fibrils in a prion-like manner. We studie
 d detailed kinetic mechanism of the α-synuiclein fibrillization and have 
 shown that atypical sigmoidal reaction kinetics and exponential distributi
 on of the length of formed fibrils are the results of a two-step autocatal
 ytic cycle that includes fibril elongation via binding monomers to the end
 s and formation of new fibril ends due to fibril breaking [1]. This allowe
 d us to identify the fibril ends as the bottleneck of the process and thus
  the most prospective target for fibrillization inhibitors. We designed se
 veral proteins and peptides that selectively bind to the fibril ends and b
 lock their growth by creating a steric hindrance [2\,3]. This approach per
 mits inhibition of fibril formation at inhibitor concentrations orders of 
 magnitude lower than the concentration of monomeric α-synuclein. In my ta
 lk\, I will focus mostly on the application of mathematical models for det
 ermination of the reaction mechanism based on kinetic data and on design o
 f experiments for refining the models and proving the mechanism.\nVortrage
 nde(r): Dr. Volodymyr Shvadchak
LAST-MODIFIED:20201201T130401Z
LOCATION:Digital see link
ORGANIZER;CN=Oleksandra Kukharenko:mailto:kukharenko@mpip-mainz.mpg.de
SUMMARY:Misfolding of IDPs into amyloid fibrils: From mechanism studies to 
 inhibitor development
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26670/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26646/536464
DTSTART:20201006T120000Z
DTEND:20201006T130000Z
CLASS:PUBLIC
CREATED:20201125T141227Z
DESCRIPTION:Organic electrochemical transistors (OECTs) have rapidly surged
  as amplifying transducers forbiosensing or diagnostic devices and for cel
 ls/nerves stimulation. 1 OECTs translate ionic signalsinto electric curren
 t using an electrolyte in direct contact with a conducting polymer channel
 .Unlike in organic field effect transistors where charge transport involve
 s only a small layer\, ionsin OECTs permeate the entire volume of the acti
 ve material. This results in devices having highersignal amplification and
  lower operating voltage. 1 At the heart of OECTs working principle is the
 organic mixed ionic-electronic conductor\, usually a π- conjugated polyme
 r (or polymer blend)able to host (or chemically linked to) charged groups.
 The greatest challenge of developing high-performing mixed conductors is o
 ptimizing theseemingly conflicting processes of electronic and ionic charg
 e transport. 2 The chemical featuresof mixed conductors make them hydrophi
 lic\; however\, little is known about how water and ionsaffect their micro
 structure and charge transport\, as well as their long-term operational st
 abilityand biocompatibility.A successful strategy towards suitable materia
 ls for OECTs is to modify conducting polymerssuch as polythiophenes to mak
 e them hydrophilic\, using glycolated substituents. 3 I am currentlyinvest
 igating the role of glycolated side chains in ion coordination and polymer
  morphology\, 4\,5and developing a methodology to describe swelling and mo
 rphology changes upon ionpenetration and doping in these materials.A diffe
 rent path towards new bioelectronic materials is to instead use natural mi
 xed conductingpolymers that are intrinsically biocompatible\, either alone
  or in composites. Synthetic polymersderiving from eumelanin (the black pi
 gment in our skin\, hair and eyes) are promisingbiocompatible\, non-cytoto
 xic components in OECTs or other optoelectronic devices: 6-8 theyfeature b
 oth electronic and protonic charge carriers\, can be prepared in large bat
 ches undercontrolled conditions\, and easily incorporated into hybrid mate
 rials.I am currently studying the structure\, self-assembly and electronic
  properties of eumelanin-derived materials. My model takes into account th
 e chemical disorder of eumelanin(tautomerisation\, oxidation and proton ex
 change sites) and aims to elucidate its effect on theelectronic structure 
 and charge transport characteristics of this material. In particular\, I a
 minvestigating the peculiar dipole-dependent properties of DHICA melanin 9
  and itssupramolecular organisation\; this rigid polymer can be spun into 
 fibers with promisingmechanical and charge transport properties.\nVortrage
 nde(r): Dr. Micaela Matta
LAST-MODIFIED:20201130T111210Z
LOCATION:Digital see link\, Raum: Digital see link
ORGANIZER;CN=Denis Andrienko:mailto:denis.andrienko@mpip-mainz.mpg.de
SUMMARY:Conducting polymers and bioinspired materials for organic bioelectr
 onics
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26646/536464
END:VEVENT
BEGIN:VEVENT
DTSTAMP:20260911T080036Z
UID:https://www.mpip-mainz.mpg.de/events/26645/536464
DTSTART:20200203T100000Z
DTEND:20200203T110000Z
CLASS:PUBLIC
CREATED:20201125T135811Z
DESCRIPTION:The invention of new materials combined with an improved knowle
 dge of structure-property relationships of organic donor-acceptor blends l
 ed to an impressive improvement in their energy conversion efficiency to 1
 7 % [1]. This success seems to contradict the simple view that the long ra
 nge Coulomb interaction between electrons and holes in organic semiconduct
 ors causes inefficient formation but efficient recombination of free charg
 e. An important characteristic of organic solar cells is that they compris
 e at least two organic components of different chemical structure\, introd
 ucing a large complexity of the morphology and electron landscape of the a
 ctive layer. In this talk\, I will present results regarding the generatio
 n and recombination of free charges in selected bulk heterojunction solar 
 cells\, with particular focus on the role of the interfacial CT state. We 
 show that free charge formation proceeds predominately through low energy 
 CT states\, ruling out the predominance of a hot CT dissociation pathway\,
  and that the same states dominate the subsequent recombination [2]. For f
 ullerene-based solar cells with a low donor content\, we find that the eff
 iciency of charge generation is limited by the same mechanism that limits 
 the VOC\, namely non-radiative recombination of the CT states via vibronic
  coupling [3]. Notably\, the rate of this recombination process obeys the 
 classical energy gap law\, implying that donor-acceptor blends benefit fro
 m a higher CT energy through longer CT lifetimes and more efficient photoc
 urrent generation [4]. Consistent with this result\, we observe that devic
 es suffer from inefficient CT dissociation also through a higher rate of n
 on-geminate recombination [5]. As a consequence\, it’s only the systems 
 with very efficient charge generation and very fast CT dissociation that t
 he free carrier recombination is strongly suppressed\, irrespective of the
  details of the spin statistics. We\, finally\, present recent results on 
 a highly efficient polymer:NFA blend\, where we find a surprisingly low ac
 tivation energy for free charge generation\, despite a low energy offset a
 t the heterojunction [6]. These results highlight the importance of a comp
 rehensive understanding of the energy landscape\, and how it affects the p
 athway from the bound CT exciton to the spatially separated electron-hole 
 pair.\nVortragende(r): Prof. Dieter Neher
LAST-MODIFIED:20201130T110904Z
LOCATION:Digital see link\, Raum: Digital see link
ORGANIZER;CN=Denis Andrienko:mailto:denis.andrienko@mpip-mainz.mpg.de
SUMMARY:Forth and Back and in Between: Free Charge Formation and Recombinat
 ion in Organic Solar Cells
URL;VALUE=URI:https://www.mpip-mainz.mpg.de/events/26645/536464
END:VEVENT
END:VCALENDAR