The Langevin equation includes a random force to maintain equilibrium and prevent friction from bringing motion to a standstill; but for ballistic motion, the random force is often neglected. Here, we use the Langevin equation for molecular dynamics simulations of 2.76 eV H-atoms experiencing electronic friction in collisions with 300 K metals, where a random force arises from thermal electron-hole pairs. Simulations without the random force fail dramatically to reproduce experiment, although the incidence energy is much larger than $k_\text{B}T$. We analyze the Ornstein-Uhlenbeck process to show that this is a general property of ballistic particles experiencing friction under the influence of thermal fluctuations.
We study the free evolution of frictional granular gases using large scale molecular dynamics simulation in three dimensions. The system cools due to solid friction among the interacting particles. At early stages of evolution, the density field remains homogeneous and the velocity field follows the Maxwell-Boltzmann (MB) distribution. However, at later times, the density field shows clustering and the velocity field shows local ordering. The ordering in the velocity field is studied by invoking analogy from phase ordering systems. The equal-time correlation function of velocity field follows …
We address the problem of constructing accurate mathematical models of the dynamics of molecular systems projected on a collective variable. To this aim we introduce an algorithm optimizing the parameters of a standard or generalized Langevin equation until the latter reproduces in a faithful way a set of molecular dynamics trajectories. In particular, using solvated proline dipeptide as a test case, we report evidence that ~100 short trajectories initiated at the top of a high barrier encode all the information needed to reconstruct free energy, friction, and mass profiles, including non-Mark…
By using the Kirkwood formula, the friction coefficient of a solvated Brownian particle is determined from the integration on time of the autocorrelation function of the force that the solvent exerts on this particle. Extensive molecular dynamics simulations show that above a definite size of the studied systems the value of the integral defining the friction coefficient goes to a quasi constant value (a plateau) when the upper bound on time increases. The minimal value of the system size where the integral exhibits this asymptotic behavior, rises with the Brownian particle size. From the plat…
We derive the Boltzmann equation for the rotranslational dynamics of an arbitrary convex rigid body in a rarefied gas. It yields as a limiting case the Fokker-Planck equation accounting for friction, diffusion, and nonconservative drift forces and torques. We provide the rotranslational friction and diffusion tensors for specular and diffuse reflection off particles with spherical, cylindrical, and cuboidal shape, and show that the theory describes thermalization, photophoresis, and the inverse Magnus effect in the free molecular regime.
We investigate by analytical means the stochastic equations of motion of a linear molecular motor model based on the concept of protein friction. Solving the coupled Langevin equations originally proposed by Mogilner et al. (A. Mogilner et al., Phys. Lett. {\bf 237}, 297 (1998)), and averaging over both the two-step internal conformational fluctuations and the thermal noise, we present explicit, analytical expressions for the average motion and the velocity-force relationship. Our results allow for a direct interpretation of details of this motor model which are not readily accessible from num…
Friction in liquids arises from conservative forces between molecules and atoms. Although the hydrodynamics at the nanoscale is subject of intense research and despite the enormous interest in the non-Markovian dynamics of single molecules and solutes, the onset of friction from the atomistic scale so far could not be demonstrated. Here, we fill this gap based on frequency-resolved friction data from high-precision simulations of three prototypical liquids, including water. Combining with rigorous theoretical arguments, we show that friction in liquids emerges abruptly at a characteristic freq…
We consider a molecular junction immersed in a solvent where the electron transfer is dominated by Marcus-type steps. However, the successive nature of the charge transfer through the junction does not imply that the solvent reach thermal equilibrium throughout the transport. In our previous work \cite{kir2020} we have determined the nonequilibrium distribution of the solvent where its dynamics, expressed by a friction, is considered in two limiting regimes of fast and slow solvent relaxation. In dependence of the nonequilibrium solvent dynamics, we investigate now the electrical, thermal and …
We study the dynamics of an intruder moving through a fluidized granular medium in three dimensions ($d=3$). The intruder and grains have both translational and rotational degrees of freedom. The energy-dissipation mechanism is solid friction between all pairs of particles. We keep the granular system fluidized even at rather high densities by randomly perturbing the linear and angular velocities of the grains. We apply a constant external force of magnitude $F$ to the intruder, and obtain its steady state velocity $V_s$ in the center-of-mass frame of the grains. The $F$-$V_s$ relation is of g…
We discuss a method to calculate with quantum molecular dynamics simulations the rate of energy exchanges between electrons and ions in two-temperature plasmas, liquid metals and hot solids. Promising results from this method were recently reported for various materials and physical conditions [J. Simoni and J. Daligault, Phys. Rev. Lett. 122, 205001 (2019)]. Like other ab-initio calculations, the approach offers a very useful comparison with the experimental measurements and permits an extension into conditions not covered by the experiments. The energy relaxation rate is related to the frict…
The flow of water in carbon nanochannels has defied understanding thus far, with accumulating experimental evidence for ultra-low friction, exceptionally high water flow rates, and curvature-dependent hydrodynamic slippage. These unique properties have raised considerable interest in carbon-based membranes for desalination, molecular sieving and energy harvesting. However, the mechanism of water-carbon friction remains unknown, with neither current theories, nor classical or ab initio molecular dynamics simulations providing satisfactory rationalisation for its singular behaviour. Here, we dev…
Friction is one of the fundamental issues in physics, mechanics and material science with lots of practical applications. However, the understanding of macroscopic friction phenomena from microscopic aspect is still on the way. In this work, molecular dynamic simulations are performed to investigate the static friction between two planar crystal surfaces. The friction force experienced by each atom is tracked and the statistical characteristics of atomic friction force are illuminated. More importantly, the influences of normal load and temperature on the statistical features are generalized. …
Using molecular dynamics simulations, we probe a suspended graphene layer by a diamond-like-carbon tip at various temperatures. The force acting on the tip in the sliding direction is measured to be negative at liquid-helium temperature. This negative force is found to be associated with a spontaneous lateral oscillation of the suspended graphene in favor of a low interface potential corrugation. Our hypothesis is that, at low temperature, this oscillation induces an important hidden contribution to the friction force in the lateral direction. This functions as a particular energy dissipation …
We have developed a Green-Kubo relation that enables accurate calculations of friction at solid-liquid interfaces directly from equilibrium molecular dynamics (MD) simulations and that provides a pathway to bypass the time-scale limitations of typical nonequilibrium MD simulations. The theory has been validated for a number of different interfaces and it is demonstrated that the liquid-solid slip is an intrinsic property of an interface. Because of the high numerical efficiency of our method, it can be used in the design of interfaces for applications in aqueous environments, such as nano- and…
Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing formulation, we implement a fully microscopic dissipation approach which, based on a parameter-free, non-Markovian, stochastic dynamics, absorbs Joule heat equivalently to a semi-infinite solid and harmonic substrate. As a test case, we investigate the stick-slip friction of a slider over a two-dimensional Lennard-Jones solid, comparing our virtually exact frictional…
Particles in granular flows are often modeled as frictionless (smooth) inelastic spheres; however, there exist no frictionless grains, just as there are no elastic grains. Our molecular dynamics simulations reveal that friction is essential for realistic modeling of vertically oscillated granular layers: simulations of frictionless particles yield patterns with an onset at a container acceleration about 30% smaller than that observed in experiments and simulations with friction. More importantly, even though square and hexagonal patterns form for a wide range of the oscillation parameters in e…
Simulated sliding between an oxidized silicon tip and surface over six decades of velocity using accelerated molecular dynamics reproduces the experimentally observed velocity dependence of the friction force. Unlike in the crystalline case, as increasing force is applied to the amorphous tip intermediate states arise. These intermediate states serve as critical transition pathways. The emergence of such states leads to the emergence of a plateau in sliding velocity at lower sliding speeds and higher temperatures. A simple theory based on these observations successfully describes both the expe…
Fluctuation-induced ionic friction at solid-electrolyte interfaces
Laboratoire de Physique de l’École Normale Supérieure, ENS, Université PSL, CNRS, Sorbonne Université, Université Paris Cité（巴黎高等师范学院物理实验室）；Hamburg University of Technology, TUHH（汉堡工业大学）；Institute of Science and Technology Austria (ISTA)（奥地利科学与技术研究所）；École Polytechnique Fédérale de Lausanne (EPFL)（洛桑联邦理工学院）
