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  1. Article ; Online: Understanding the "Berg limit": the 65° contact angle as the universal adhesion threshold of biomatter.

    Kanduč, Matej / Schneck, Emanuel / Netz, Roland R

    Physical chemistry chemical physics : PCCP

    2024  Volume 26, Issue 2, Page(s) 713–723

    Abstract: Surface phenomena in aqueous environments such as long-range hydrophobic attraction, macromolecular adhesion, and even biofouling are predominantly influenced by a fundamental parameter-the water contact angle. The minimal contact angle required for ... ...

    Abstract Surface phenomena in aqueous environments such as long-range hydrophobic attraction, macromolecular adhesion, and even biofouling are predominantly influenced by a fundamental parameter-the water contact angle. The minimal contact angle required for these and related phenomena to occur has been repeatedly reported to be around 65° and is commonly referred to as the "Berg limit." However, the universality of this specific threshold across diverse contexts has remained puzzling. In this perspective article, we aim to rationalize the reoccurrence of this enigmatic contact angle. We show that the relevant scenarios can be effectively conceptualized as three-phase problems involving the surface of interest, water, and a generic oil-like material that is representative of the nonpolar constituents within interacting entities. Our analysis reveals that attraction and adhesion emerge when substrates display an underwater oleophilic character, corresponding to a "hydrophobicity under oil", which occurs for contact angles above approximately 65°. This streamlined view provides valuable insights into macromolecular interactions and holds implications for technological applications.
    Language English
    Publishing date 2024-01-03
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp05084j
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  2. Article ; Online: Accurate Memory Kernel Extraction from Discretized Time-Series Data.

    Tepper, Lucas / Dalton, Benjamin / Netz, Roland R

    Journal of chemical theory and computation

    2024  Volume 20, Issue 8, Page(s) 3061–3068

    Abstract: Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In the context of molecular dynamics (MD) data analysis, accounting for memory ...

    Abstract Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In the context of molecular dynamics (MD) data analysis, accounting for memory effects using the framework of the generalized Langevin equation (GLE) has proven efficient, accurate, and insightful, particularly when working with high-resolution time series data. However, in experimental systems, high-resolution data are often unavailable, raising questions about the impact of the data resolution on the estimated GLE parameters. This study demonstrates that direct memory extraction from time series data remains accurate when the discretization time is below the memory time. To obtain memory functions reliably, even when the discretization time exceeds the memory time, we introduce a Gaussian Process Optimization (GPO) scheme. This scheme minimizes the deviation of discretized two-point correlation functions between time series data and GLE simulations and is able to estimate accurate memory kernels as long as the discretization time stays below the longest time scale in the data, typically the barrier crossing time.
    Language English
    Publishing date 2024-04-11
    Publishing country United States
    Document type Journal Article
    ISSN 1549-9626
    ISSN (online) 1549-9626
    DOI 10.1021/acs.jctc.3c01289
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  3. Article ; Online: Mechanisms of Airborne Infection via Evaporating and Sedimenting Droplets Produced by Speaking.

    Netz, Roland R

    The journal of physical chemistry. B

    2020  Volume 124, Issue 33, Page(s) 7093–7101

    Abstract: For estimating the infection risk from virus-containing airborne droplets, it is crucial to consider the interplay of all relevant physical-chemical effects that affect droplet evaporation and sedimentation times. For droplet radii in the range 70 nm < ...

    Abstract For estimating the infection risk from virus-containing airborne droplets, it is crucial to consider the interplay of all relevant physical-chemical effects that affect droplet evaporation and sedimentation times. For droplet radii in the range 70 nm <
    MeSH term(s) Aerosols ; Air Microbiology ; Algorithms ; Betacoronavirus ; COVID-19 ; Coronavirus Infections/transmission ; Diffusion ; Humans ; Pandemics ; Particle Size ; Pneumonia, Viral/transmission ; Risk Assessment ; SARS-CoV-2 ; Speech ; Water
    Chemical Substances Aerosols ; Water (059QF0KO0R)
    Keywords covid19
    Language English
    Publishing date 2020-07-31
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.0c05229
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  4. Article ; Online: Approach to equilibrium and nonequilibrium stationary distributions of interacting many-particle systems that are coupled to different heat baths.

    Netz, Roland R

    Physical review. E

    2020  Volume 101, Issue 2-1, Page(s) 22120

    Abstract: A Hamiltonian-based model of many harmonically interacting massive particles that are subject to linear friction and coupled to heat baths at different temperatures is used to study the dynamic approach to equilibrium and nonequilibrium stationary states. ...

    Abstract A Hamiltonian-based model of many harmonically interacting massive particles that are subject to linear friction and coupled to heat baths at different temperatures is used to study the dynamic approach to equilibrium and nonequilibrium stationary states. An equilibrium system is here defined as a system whose stationary distribution equals the Boltzmann distribution, the relation of this definition to the conditions of detailed balance and vanishing probability current is discussed both for underdamped as well as for overdamped systems. Based on the exactly calculated dynamic approach to the stationary distribution, the functional that governs this approach, which is called the free entropy S_{free}(t), is constructed. For the stationary distribution S_{free}(t) becomes maximal and its time derivative, the free entropy production S[over ̇]_{free}(t), is minimal and vanishes. Thus, S_{free}(t) characterizes equilibrium as well as nonequilibrium stationary distributions by their extremal and stability properties. For an equilibrium system, i.e., if all heat baths have the same temperature, the free entropy equals the negative free energy divided by temperature and thus corresponds to the Massieu function which was previously introduced in an alternative formulation of statistical mechanics. Using a systematic perturbative scheme for calculating velocity and position correlations in the overdamped massless limit, explicit results for few particles are presented: For two particles localization in position and momentum space is demonstrated in the nonequilibrium stationary state, indicative of a tendency to phase separate. For three elastically interacting particles heat flows from a particle coupled to a cold reservoir to a particle coupled to a warm reservoir if the third reservoir is sufficiently hot. This does not constitute a violation of the second law of thermodynamics, but rather demonstrates that a particle in such a nonequilibrium system is not characterized by an effective temperature which equals the temperature of the heat bath it is coupled to. Active particle models can be described in the same general framework, which thereby allows us to characterize their entropy production not only in the stationary state but also in the approach to the stationary nonequilibrium state. Finally, the connection to nonequilibrium thermodynamics formulations that include the reservoir entropy production is discussed.
    Language English
    Publishing date 2020-03-13
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2844562-4
    ISSN 2470-0053 ; 2470-0045
    ISSN (online) 2470-0053
    ISSN 2470-0045
    DOI 10.1103/PhysRevE.101.022120
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  5. Article ; Online: Non-Markovian Modeling of Nonequilibrium Fluctuations and Dissipation in Active Viscoelastic Biomatter.

    Abbasi, Amir / Netz, Roland R / Naji, Ali

    Physical review letters

    2023  Volume 131, Issue 22, Page(s) 228202

    Abstract: Based on a Hamiltonian that incorporates the elastic coupling between a tracer particle and the embedding active viscoelastic biomatter, we derive a generalized non-Markovian Langevin model for the nonequilibrium mechanical tracer response. Our ... ...

    Abstract Based on a Hamiltonian that incorporates the elastic coupling between a tracer particle and the embedding active viscoelastic biomatter, we derive a generalized non-Markovian Langevin model for the nonequilibrium mechanical tracer response. Our analytical expressions for the frequency-dependent tracer response function and the tracer positional autocorrelation function agree quantitatively with experimental data for red blood cells and actomyosin networks with and without adenosine triphosphate over the entire frequency range and in particular reproduce the low-frequency violation of the fluctuation-dissipation theorem. The viscoelastic power laws, the elastic constants and effective friction coefficients extracted from the experimental data allow straightforward physical interpretation.
    Language English
    Publishing date 2023-12-15
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.131.228202
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  6. Book ; Online: Accurate Memory Kernel Extraction from Discretized Time Series Data

    Tepper, Lucas / Dalton, Benjamin / Netz, Roland R.

    2024  

    Abstract: Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In the context of molecular dynamics (MD) data analysis, accounting for memory ...

    Abstract Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In the context of molecular dynamics (MD) data analysis, accounting for memory effects using the framework of the generalized Langevin equation (GLE) has proven efficient, accurate and insightful, particularly when working with high-resolution time series data. However, in experimental systems, high-resolution data is often unavailable, raising questions about the impact of the data resolution on the estimated GLE parameters. This study demonstrates that direct memory extraction remains accurate when the discretization time is below the memory time. To obtain memory functions reliably even when the discretization time exceeds the memory time, we introduce a Gaussian Process Optimization (GPO) scheme. This scheme minimizes the deviation of discretized two-point correlation functions between MD and GLE simulations and is able to estimate accurate memory kernels as long as the discretization time stays below the longest time scale in the data, typically the barrier crossing time.
    Keywords Physics - Data Analysis ; Statistics and Probability ; Physics - Computational Physics
    Subject code 612
    Publishing date 2024-01-17
    Publishing country us
    Document type Book ; Online
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  7. Article ; Online: Nanoscopic Interfacial Hydrogel Viscoelasticity Revealed from Comparison of Macroscopic and Microscopic Rheology.

    Schmidt, Robert F / Kiefer, Henrik / Dalgliesh, Robert / Gradzielski, Michael / Netz, Roland R

    Nano letters

    2024  

    Abstract: Deviations between macrorheological and particle-based microrheological measurements are often considered to be a nuisance and neglected. We study aqueous poly(ethylene oxide) (PEO) hydrogels for varying PEO concentrations and chain lengths that contain ... ...

    Abstract Deviations between macrorheological and particle-based microrheological measurements are often considered to be a nuisance and neglected. We study aqueous poly(ethylene oxide) (PEO) hydrogels for varying PEO concentrations and chain lengths that contain microscopic tracer particles and show that these deviations reveal the nanoscopic viscoelastic properties of the particle-hydrogel interface. Based on the transient Stokes equation, we first demonstrate that the deviations are not due to finite particle radius, compressibility, or surface-slip effects. Small-angle neutron scattering rules out hydrogel heterogeneities. Instead, we show that a generalized Stokes-Einstein relation, accounting for an interfacial shell around tracers with viscoelastic properties that deviate from bulk, consistently explains our macrorheological and microrheological measurements. The extracted shell diameter is comparable to the PEO end-to-end distance, indicating the importance of dangling chain ends. Our methodology reveals the nanoscopic interfacial rheology of hydrogels and is applicable to different kinds of viscoelastic fluids and particles.
    Language English
    Publishing date 2024-04-09
    Publishing country United States
    Document type Journal Article
    ISSN 1530-6992
    ISSN (online) 1530-6992
    DOI 10.1021/acs.nanolett.3c04884
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  8. Article ; Online: Enhanced interfacial water dissociation on a hydrated iron porphyrin single-atom catalyst in graphene.

    Scalfi, Laura / Becker, Maximilian R / Netz, Roland R / Bocquet, Marie-Laure

    Communications chemistry

    2023  Volume 6, Issue 1, Page(s) 236

    Abstract: Single Atom Catalysis (SAC) is an expanding field of heterogeneous catalysis in which single metallic atoms embedded in different materials catalyze a chemical reaction, but these new catalytic materials still lack fundamental understanding when used in ... ...

    Abstract Single Atom Catalysis (SAC) is an expanding field of heterogeneous catalysis in which single metallic atoms embedded in different materials catalyze a chemical reaction, but these new catalytic materials still lack fundamental understanding when used in electrochemical environments. Recent characterizations of non-noble metals like Fe deposited on N-doped graphitic materials have evidenced two types of Fe-N
    Language English
    Publishing date 2023-11-02
    Publishing country England
    Document type Journal Article
    ZDB-ID 2929562-2
    ISSN 2399-3669 ; 2399-3669
    ISSN (online) 2399-3669
    ISSN 2399-3669
    DOI 10.1038/s42004-023-01027-9
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  9. Article ; Online: Collective modes and quantum effects in two-dimensional nanofluidic channels.

    Coquinot, Baptiste / Becker, Maximilian / Netz, Roland R / Bocquet, Lydéric / Kavokine, Nikita

    Faraday discussions

    2024  Volume 249, Page(s) 162–180

    Abstract: Nanoscale fluid transport is typically pictured in terms of atomic-scale dynamics, as is natural in the real-space framework of molecular simulations. An alternative Fourier-space picture, that involves the collective charge fluctuation modes of both the ...

    Abstract Nanoscale fluid transport is typically pictured in terms of atomic-scale dynamics, as is natural in the real-space framework of molecular simulations. An alternative Fourier-space picture, that involves the collective charge fluctuation modes of both the liquid and the confining wall, has recently been successful at predicting new nanofluidic phenomena such as quantum friction and near-field heat transfer, that rely on the coupling of those fluctuations. Here, we study the charge fluctuation modes of a two-dimensional (planar) nanofluidic channel. Introducing confined response functions that generalize the notion of surface response function, we show that the channel walls exhibit coupled plasmon modes as soon as the confinement is comparable to the plasmon wavelength. Conversely, the water fluctuations remain remarkably bulk-like, with significant confinement effects arising only when the wall spacing is reduced to 7 Å. We apply the confined response formalism to predict the dependence of the solid-water quantum friction and thermal boundary conductance on channel width for model channel wall materials. Our results provide a general framework for Coulomb interactions of fluctuating matter under nanoscale confinement.
    Language English
    Publishing date 2024-02-06
    Publishing country England
    Document type Journal Article
    ISSN 1364-5498
    ISSN (online) 1364-5498
    DOI 10.1039/d3fd00115f
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  10. Article ; Online: Data-driven classification of individual cells by their non-Markovian motion.

    Klimek, Anton / Mondal, Debasmita / Block, Stephan / Sharma, Prerna / Netz, Roland R

    Biophysical journal

    2024  

    Abstract: We present a method to differentiate organisms solely by their motion based on the generalized Langevin equation (GLE) and use it to distinguish two different swimming modes of strongly confined unicellular microalgae Chlamydomonas reinhardtii. The GLE ... ...

    Abstract We present a method to differentiate organisms solely by their motion based on the generalized Langevin equation (GLE) and use it to distinguish two different swimming modes of strongly confined unicellular microalgae Chlamydomonas reinhardtii. The GLE is a general model for active or passive motion of organisms and particles that can be derived from a time-dependent general many-body Hamiltonian and in particular includes non-Markovian effects (i.e., the trajectory memory of its past). We extract all GLE parameters from individual cell trajectories and perform an unbiased cluster analysis to group them into different classes. For the specific cell population employed in the experiments, the GLE-based assignment into the two different swimming modes works perfectly, as checked by control experiments. The classification and sorting of single cells and organisms is important in different areas; our method, which is based on motion trajectories, offers wide-ranging applications in biology and medicine.
    Language English
    Publishing date 2024-03-21
    Publishing country United States
    Document type Journal Article
    ZDB-ID 218078-9
    ISSN 1542-0086 ; 0006-3495
    ISSN (online) 1542-0086
    ISSN 0006-3495
    DOI 10.1016/j.bpj.2024.03.023
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    In stock of ZB MED Cologne/Königswinter

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