109 research outputs found
Spherically averaged versus angle-dependent interactions in quadrupolar fluids
Employing simplified models in computer simulation is on the one hand often
enforced by computer time limitations but on the other hand it offers insights
into the molecular properties determining a given physical phenomenon. We
employ this strategy to the determination of the phase behaviour of quadrupolar
fluids, where we study the influence of omitting angular degrees of freedom of
molecules via an effective spherically symmetric potential obtained from a
perturbative expansion. Comparing the liquid-vapor coexistence curve, vapor
pressure at coexistence, interfacial tension between the coexisting phases,
etc., as obtained from both the models with the full quadrupolar interactions
and the (approximate) isotropic interactions, we find discrepancies in the
critical region to be typically (such as in the case of carbon dioxide) of the
order of 4%. However, when the Lennard-Jones parameters are rescaled such that
critical temperatures and critical densities of both models coincide with the
experimental results, almost perfect agreement between the above-mentioned
properties of both models is obtained. This result justifies the use of
isotropic quadrupolar potentials. We present also a detailed comparison of our
simulations with a combined integral equation/density functional approach and
show that the latter provides an accurate description except for the vicinity
of the critical point.Comment: Phys. Rev. E, accepte
Nonanalytical equation of state of the hard sphere fluid
An equation of state of the hard sphere fluid which is not analytical at the
freezing density is proposed and tested. The nonanalytical term is based on the
the classical nucleation theory and is able to capture the observed ``anomalous
increase'' of pressure at high densities. It is combined with the virial
expansion at low densities.Comment: 5 pages, 3 figure
Reduced-order hybrid multiscale method combining the molecular dynamics and the discontinuous-galerkin method
We present a new reduced-order hybrid multiscale method to simulate com-
plex fluids. continuum and molecular descriptions.
We follow the framework of the heterogeneous multi-scale method (HMM) that makes use of
the scale separation into macro- and micro-levels. On the macro-level, the governing equations of
the incompressible flow are the continuity and momentum equations. The equations are
solved using a high-order accurate discontinuous Galerkin Finite Element Method (dG) and
implemented in the BoSSS code. The missing information on the macro-level is represented
by the unknown stress tensor evaluated by means of the molecular dynam- ics (MD) simulations on
the micro-level. We shear the microscopic system by applying Lees-Edwards boundary
conditions and either an isokinetic or Lowe-Andersen thermostat. The data obtained from the MD
simulations underlie large stochastic errors that can be controlled by means of the least-square
approximation. In order to reduce a large number of computationally expensive MD runs, we apply
the reduced order approach. Nume al
experiments confirm the robustness of our newly developed hybrid MD-dG method
A multi-scale method for complex flows of non-Newtonian fluids
We introduce a new heterogeneous multi-scale method for the simulation of
flows of non-Newtonian fluids in general geometries and present its application
to paradigmatic two-dimensional flows of polymeric fluids. Our method combines
micro-scale data from non-equilibrium molecular dynamics (NEMD) with
macro-scale continuum equations to achieve a data-driven prediction of complex
flows. At the continuum level, the method is model-free, since the Cauchy
stress tensor is determined locally in space and time from NEMD data. The
modelling effort is thus limited to the identification of suitable interaction
potentials at the micro-scale. Compared to previous proposals, our approach
takes into account the fact that the material response can depend strongly on
the local flow type and we show that this is a necessary feature to correctly
capture the macroscopic dynamics. In particular, we highlight the importance of
extensional rheology in simulating generic flows of polymeric fluids.Comment: 18 pages, 9 figure
Hierarchical simulations of hybrid polymer-solid materials
Complex polymer-solid materials have gained a lot of attention during the last 2-3 decades due to the fundamental physical problems and the broad spectrum of technological applications in which they are involved. Therefore, significant progress concerning the simulations of such hybrid soft-hard nanostructured systems has been made in the last few years. Simulation techniques vary from quantum to microscopic (atomistic) up to mesoscopic (coarse-grained) level. Here we give a short overview of simulation approaches on model polymer-solid interfacial systems for all different levels of description. In addition, we also present a brief outlook concerning the open questions in this field, from the point of view of both physical problems and computational methodologies
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