simulation group

2024

1. Small-scale roughness entraps water and controls underwater adhesion

   Nityanshu Kumar, Siddhesh Dalvi, Anirudha V Sumant, Lars Pastewka, Tevis D B Jacobs, and Ali Dhinojwala

   Sci. Adv. 10, eadn8343 (2024)

   Abstractdoi

   While controlling underwater adhesion is critical for designing biological adhesives and in improving the traction of tires, haptics, or adhesives for health monitoring devices, it is hindered by a lack of fundamental understanding of how the presence of trapped water impedes interfacial bonding. Here, by using well-characterized polycrystal diamond surfaces and soft, nonhysteretic, low-surface energy elastomers, we show a reduction in adhesion during approach and four times higher adhesion during retraction as compared to the thermodynamic work of adhesion. Our findings reveal how the loading phase of contact is governed by the entrapment of water by ultrasmall (10-nanometer-scale) surface features. In contrast, the same nanofeatures that reduce adhesion during approach serve to increase adhesion during separation. The explanation for this counterintuitive result lies in the incompressibility-inextensibility of trapped water and the work needed to deform the polymer around water pockets. Unlike the well-known viscoelastic contribution to adhesion, this science unlocks strategies for tailoring surface topography to enhance underwater adhesion.

2. Vibrational lifetimes and viscoelastic properties of ultrastable glasses

   Jan Grießer, and Lars Pastewka

   Phys. Rev. E. 110, 025001 (2024)

   Abstractdoi

   Amorphous solids are viscoelastic. They dissipate energy when deformed at finite rate and finite temperature. We here use analytic theory and molecular simulations to demonstrate that linear viscoelastic dissipation can be directly related to the static and dynamic properties of the fundamental vibrational excitations of an amorphous system. We study ultrastable glasses that do not age, i.e., that remain in stable minima of the potential energy surface at finite temperature. Our simulations show four types of vibrational modes, which differ in spatial localization, similarity to plane waves and vibrational lifetimes. At frequencies below the Boson peak, the viscoelastic response can be split into contributions from plane-wave and quasilocalized modes. We derive a parameter-free expression for the viscoelastic storage and loss moduli for both of these modes. Our results show that the dynamics of microscopic dissipation, in particular the lifetimes of the modes, determine the viscoelastic response only at high frequency. Quasilocalized modes dominate the linear viscoelastic response at intermediate frequencies below the Boson peak.

3. Why soft contacts are stickier when breaking than when making them

   Antoine Sanner, Nityanshu Kumar, Ali Dhinojwala, Tevis D B Jacobs, and Lars Pastewka

   Sci. Adv. 10, eadl1277 (2024)

   Abstractdoi PDF

   Soft solids are sticky. They attract each other and spontaneously form a large area of contact. Their force of attraction is higher when separating than when forming contact, a phenomenon known as adhesion hysteresis. The common explanation for this hysteresis is viscoelastic energy dissipation or contact aging. Here, we use experiments and simulations to show that it emerges even for perfectly elastic solids. Pinning by surface roughness triggers the stick-slip motion of the contact line, dissipating energy. We derive a simple and general parameter-free equation that quantitatively describes contact formation in the presence of roughness. Our results highlight the crucial role of surface roughness and present a fundamental shift in our understanding of soft adhesion.

4. dtool and dserver: A flexible ecosystem for findable data

   Johannes L Hörmann, Luis Yanes, Ashwin Vazhappilly, Antoine Sanner, Hannes Holey, Lars Pastewka, Matthew Hartley, and Tjelvar S G Olsson

   PLoS One 19, e0306100 (2024)

   Abstractdoi

   Making data FAIR-findable, accessible, interoperable, reproducible-has become the recurring theme behind many research data management efforts. dtool is a lightweight data management tool that packages metadata with immutable data to promote accessibility, interoperability, and reproducibility. Each dataset is self-contained and does not require metadata to be stored in a centralised system. This decentralised approach means that finding datasets can be difficult. dtool’s lookup server, short dserver, as defined by a REST API, makes dtool datasets findable, hence rendering the dtool ecosystem fit for a FAIR data management world. Its simplicity, modularity, accessibility and standardisation via API distinguish dtool and dserver from other solutions and enable it to serve as a common denominator for cross-disciplinary research data management. The dtool ecosystem bridges the gap between standardisation-free data management by individuals and FAIR platform solutions with rigid metadata requirements.

5. O-glycans expand lubricin and attenuate its viscosity and shear thinning

   Saber Boushehri, Hannes Holey, Matthias Brosz, Peter Gumbsch, Lars Pastewka, Camilo Aponte-Santamaría, and Frauke Gräter

   Biomacromolecules 25, 3893–3908 (2024)

   Abstractdoi

   Lubricin, an intrinsically disordered glycoprotein, plays a pivotal role in facilitating smooth movement and ensuring the enduring functionality of synovial joints. The central domain of this protein serves as a source of this excellent lubrication and is characterized by its highly glycosylated, negatively charged, and disordered structure. However, the influence of O-glycans on the viscosity of lubricin remains unclear. In this study, we employ molecular dynamics simulations in the absence and presence of shear, along with continuum simulations, to elucidate the intricate interplay between O-glycans and lubricin and the impact of O-glycans on lubricin’s conformational properties and viscosity. We found the presence of O-glycans to induce a more extended conformation in fragments of the disordered region of lubricin. These O-glycans contribute to a reduction in solution viscosity but at the same time weaken shear thinning at high shear rates, compared to nonglycosylated systems with the same density. This effect is attributed to the steric and electrostatic repulsion between the fragments, which prevents their conglomeration and structuring. Our computational study yields a mechanistic mechanism underlying previous experimental observations of lubricin and paves the way to a more rational understanding of its function in the synovial fluid.