Publications – Lehrstuhl für Materialsimulation

Efficient electrostatic in QE

Kamila Savvidi, Ludwig Ahrens-Iwers, Lucio Colombi Ciacchi, Dirk Zahn, Martin H. Müser, Robert Horst Meißner

Efficient treatment of long-range electrostatics in charge equilibration approaches

J. Chem. Phys. 162, 174108 (2025)

DOI: 10.1063/5.0255823

D-SQE

Martin H. Müser

Dissipative split-charge formalism: Ohm’s law, Nyquist noise, and non-contact friction

J. Chem. Phys. 161, 184112 (2024)

DOI: 10.1063/5.0242185

preprint: https://arxiv.org/abs/2408.08791

Friction of ice

Achraf Atila, Sergey V. Sukhomlinov, and Martin H. Müser

Cold self-lubrication of sliding ice

arXiv: 2402.10843

Plasticity of BMGs

Achraf Atila, Sergey V. Sukhomlinov, Marc J. Honecker, Martin H. Müser

Plasticity of metallic glasses dictated by their state at the fragile-to-strong transition temperature

Acta Materialia, 286, 120753 (2025)

DOI: 10.1016/j.actamat.2025.120753

arXiv: https://arxiv.org/abs/2408.00536

Structural lubricity of contaminated graphite

Wai H. Oo, Hongyu Gao, Martin H. Müser, and Mehmet Z. Baykara

Persistence of Structural Lubricity on Contaminated Graphite: Rejuvenation, Aging, and Friction Switches

Nano Letters 24, 12118-12124 (2024)

DOI: 10.1021/acs.nanolett.4c02883

Original submission to arXiv: https://arxiv.org/abs/2407.03360

Shear-thinning of alkanes

Hongyu Gao and Martin H. Müser,
On the shear-thinning of alkanes
Tribol. Lett. 72, 16 (2024).
DOI: 10.1007/s11249-023-01813-5

Significance of elastic coupling

Christian Müller, Martin H. Müser, Giuseppe Carbone, and Nicola Menga,
Significance of elastic coupling for stresses and leakage in frictional contacts
Phys. Rev. Lett. 131, 156201 (2023).

DOI: 10.1103/PhysRevLett.131.156201

Adhesion scaling

Christian Müller and Martin H. Müser
How short-range adhesion slows down crack closure and contact formation
J. Chem. Phys. 159, 0174379 (2023).
DOI: 10.1063/5.0174379

Viscous and multi-stability hysteresis in adhesive contacts

Christian Müller, Manar Samri, René Hensel, Eduard Arzt, and Martin H. Müser
Revealing the coaction of viscous and multistability hysteresis in an adhesive, nominally flat punch: A combined numerical and experimental study
J. Mech. Phys. Sol. 174, 105260 (2023).

DOI: 10.1016/j.jmps.2023.105260
Free download for 50 days: https://authors.elsevier.com/a/1glYG57Zk5Jv9
Preprint: arxiv.org/abs/2211.12963

Adhesion of thin sheets

Anle Wang and Martin H. Müser
On the adhesion between thin sheets and randomly rough surfaces
Front. Mech. Eng. TBD, TBD (2022)

DOI: 10.3389/fmech.2022.965584 (open access)

Elastic constants and many-body interatomic potentials

Jan Grießer, Lucas Frérot, Jonas A. Oldenstaedt, Martin H. Müser, Lars Pastewka
Analytic elastic constants in molecular calculations: Finite strain, non-affine displacements, and many-body interatomic potentials
Phys. Rev. Mater.
https://arxiv.org/abs/2302.08754

Rough surface modeling

M. H. Müser and L. Nicola
Modeling the surface-topography dependence of friction, adhesion, and contact compliance
MRS Bulletin (in print).

DOI: 10.1557/s43577-022-00468-2 ([future] open access)
Local preprint

Differentiating pressure-, shear-, and temperature-induced reactions

S. V. Sukhomlinov, G. Kickelbick, and M. H. Müser
Mechanochemical ionization: Differentiating pressure-, shear-, and temperature-induced reactions in a model phosphate
Tribol. Lett. 69, 89 (2021)

DOI: 10.1007/s11249-022-01644-w (open access)
(accepted preprint)

Stickiness criterion for adhesion

Anle Wang and Martin H. Müser
Is there more than one stickiness criterion?
Friction TBD, TBD (2022)

DOI: 10.1007/s40544-022-0644-3 (open access)

Structural lubricity of graphite and its breakdown

Hongyu Gao and Martin H. Müser
Structural lubricity of physisorbed gold clusters on graphite and its breakdown: Role of boundary conditions and contact lines
Frontiers in Chemistry 10, ??? (2022)

DOI: 10.3389/fchem.2022.935008 (open access)
Preprint: arxiv.org/abs/2205.01177

Cutting off potentials

Martin H. Müser
Improved cutoff functions for short-range potentials and the Wolf summation
Mol. Phys. 48, 1393-1401 (2022)
DOI: 10.1080/08927022.2022.2094430
Preprint: arxiv.org/abs/2204.13639

Interatomic potentials

Martin H. Müser, Sergey V. Sukhomlinov, and Lars Pastewka
Interatomic potentials: Achievements and challenges
Adv. Phys. X 8, 1 (2023)
DOI: 10.1080/23746149.2022.2093129 (open access)

Preprint: arxiv.org/abs/2204.09563

Viscoelastic pull-off dynamics

Martin H. Müser and Bo N. J. Persson
Crack and pull-off dynamics of adhesive, viscoelastic solids
EPL 137, 36004 (2022)

DOI: 10.1209/0295-5075/ac535c (open access)
preprint

Viscous dissipation of randomly rough surfaces

Sergey Sukhomlinov and Martin H. Müser
On the viscous dissipation caused by randomly rough indenters in smooth sliding motion
Appl. Surf. Sci. Adv. 6, 100182 (2021)

DOI: 10.1016/j.apsadv.2021.100182
Preprint: http://arxiv.org/abs/2104.15056

Specific heat of polymers

Hongyu Gao, Tobias P. W. Menzel, Martin H. Müser, and Debashish Mukherji
Comparing simulated specific heat of liquid polymers and oligomers to experiments
Phys. Rev. Mat. 5, 065605 (2021)

https://doi.org/10.1103/PhysRevMaterials.5.065605
(preprint)

Zinc phosphate film formation under anisotropic stress

Sergey V. Sukhomlinov and Martin H. Müser
Stress anisotropy severely affects zinc phosphate network formation
Tribol. Lett. 69, 89 (2021)

DOI: 10.1007/s11249-021-01462-6
submitted manuscript, supplemental materials

Anisotropic percolation and Reynolds flow

Anle Wang and Martin H. Müser
Percolation and Reynolds Flow in Elastic Contacts of Isotropic and Anisotropic, Randomly Rough Surfaces
Tribol. Lett. 69, 1 (2021)

https://rdcu.be/cbSXO (open access)

Modeling adhesive hysteresis

Anle Wang, Yunong Zhou, and Martin H. Müser
Modeling adhesive hysteresis
Lubricants 9, 17 (2021)

preprint submitted to Lubricants
DOI: 10.3390/lubricants9020017 (open access)

Contact mechanics across the spatial dimensions

Elastic contacts of randomly rough indenters with thin sheets, membranes under tension, half spaces, and beyond
Martin H. Müser
Tribol. Lett. 69, 25 (2021); (accepted version)

DOI: 10.1007/s11249-020-01383-w (open access)

Contacts of random surfaces with correlation

Effect of structural parameters on the relative contact area for ideal, anisotropic, and correlated random roughness
Yunong Zhou and Martin H. Müser,
Front. Mech. Eng. 6, article 59 (2020).

DOI: 10.3389/fmech.2020.00059 (open access)

Dissipation in surfactant monolayers

Hongyu Gao, James P. Ewen, Remco Hartkamp, Martin H. Müser, and Daniele Dini
Scale-Dependent Friction-Coverage Relations and Non-Local Dissipation in Surfactant Monolayers
Langmuir 37, 2406-2418 (2021)

DOI: 10.1021/acs.langmuir.0c03403
Preprint: chemrxiv

A new function for local structure characterization

Sergey V. Sukhomlinov and Martin H. Müser
A mixed radial, angular, three-body distribution function as a tool for local structure characterization: Application to single-component structures
J. Chem. Phys. 152, 07964 (2020)

DOI: 10.1063/5.0007964
accepted version, supplementary material
g3.tar (tar ball with code, readme file, and example)

Shear thinning in the Prandtl model

Martin H. Müser
Shear thinning in the Prandtl model and its relation to generalized Newtonian fluid
Lubricants 8, 38 (2020)

DOI: 10.3390/lubricants8040038 (open access)
[ original submission ]

Thermal contact mechanics

How thermal fluctuations affect hard-wall repulsion and thereby Hertzian contact mechanics
Yunong Zhou, Anle Wang, and Martin H. Müser,
Frontiers 5, 67 (2019); (submitted version)

DOI: 10.3389/fmech.2019.00067

Plasticity of polymer surfaces

A. Tiwari, A. Wang, M.H. Müser, and B.N.J. Persson
Contact mechanics for solids with randomly rough surfaces and plasticity
Lubricants 7, 90 (2019)

DOI: 10.3390/lubricants7100090 (open source)

Confined solidification

Hongyu Gao and Martin H. Müser
Why liquids can appear to solidify during squeeze-out – even when they don’t
Journal of Colloidal and Interface Science 562, 273–278 (2020);
preprint / free download for 50 days

DOI: 10.1016/j.jcis.2019.10.097

Entropy can bundle nanowires

Hongyu Gao, Simon Bettscheider, Tobias Kraus, and Martin H. Müser
Entropy can bundle nanowires in good solvents
(accepted version version, supporting information)
DOI: 10.1021/acs.nanolett.9b02379

Contact mechanics of hydrogels

Martin H. Müser, Han Li, and Roland Bennewitz,
Modeling the contact mechanics of hydrogels
Lubricants 7, 35 (2019).

DOI: 10.3390/lubricants7040035 (free access)

Shear heating of confined fluids

James P. Ewen, Hongyu Gao, Martin H. Müser and Daniele Dini,
Shear heating, flow, and friction of confined molecular fluids at high pressure
Phys. Chem. Them. Phys. 21, 5813-5823 (2019).

DOI: 10.1039/C8CP07436D

Limits of structural lubricity

Martin H. Müser,
Are there limits to superlubricity of graphene in hard, rough contacts?
Frontiers in mechanical engineering 5, 28 (2019)
open access and submitted version
DOI: 10.3389/fmech.2019.00028

Structural changes at the fragile-to-strong transition in BMG-forming melts

S. V. Sukhomlinov and M. H. Müser,
Quasi-discontinuous change of the density correlation length at the fragile-to-strong transition in a bulk-metallic-glass forming melt
Phys. Rev. Materials 2, 115604 (2018) (accepted version)

DOI: 10.1103/PhysRevMaterials.2.115604

System-size anomalies of BMG forming melts

S. V. Sukhomlinov and M. H. Müser,
Anomalous system-size dependence of properties at the fragile-to-strong transition in a bulk-metallic-glass forming melt
Comp. Mat. Sci. 156, 129-134 (2018); (submitted version).
DOI: 10.1016/j.commatsci.2018.09.047
(free download until Nov. 15, 2018)