Inlet and outlet boundary conditions (BCs) play an important role in newly emerged image-based computational hemodynamics for blood flows in human arteries anatomically extracted from medical images. We developed physiological inlet and outlet BCs based on patients’ medical data and integrated them into the volumetric lattice Boltzmann method. The inlet BC is a pulsatile paraboloidal velocity profile, which fits the real arterial shape, constructed from the Doppler velocity waveform. The BC of each outlet is a pulsatile pressure calculated from the three-element Windkessel model, in which three physiological parameters are tuned by the corresponding Doppler velocity waveform. Both velocity and pressure BCs are introduced into the lattice Boltzmann equations through Guo’s non-equilibrium extrapolation scheme. Meanwhile, we performed uncertainty quantification for the impact of uncertainties on the computation results. An application study was conducted for six human aortorenal arterial systems. The computed pressure waveforms have good agreement with the medical measurement data. A systematic uncertainty quantification analysis demonstrates the reliability of the computed pressure with associated uncertainties in the Windkessel model. With the developed physiological BCs, the image-based computation hemodynamics is expected to provide a computation potential for the noninvasive evaluation of hemodynamic abnormalities in diseased human vessels.
more »
« less
Hilbert Expansion of the Boltzmann Equation with Specular Boundary Condition in Half-Space
Boundary effects play an important role in the study of hydrodynamic limits in
the Boltzmann theory. Based on a systematic study of the viscous layer equations
and the L2 to L∞ framework, we establish the validity of the Hilbert expansion for
the Boltzmann equation with specular reflection boundary conditions, which leads
to derivations of compressible Euler equations and acoustic equations in half-space.
more »
« less
- Award ID(s):
- 1810868
- NSF-PAR ID:
- 10330726
- Date Published:
- Journal Name:
- Archive for Rational Mechanics and Analysis
- Volume:
- 241
- Page Range / eLocation ID:
- 231-309
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
More Like this
-
-
more » « less
Abstract The Adaptive Poisson–Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that have provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses the three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this article, we discuss the models and capabilities that have recently been implemented within the APBS software package including a Poisson–Boltzmann analytical and a semi‐analytical solver, an optimized boundary element solver, a geometry‐based geometric flow solvation model, a graph theory‐based algorithm for determining p
Ka values, and an improved web‐based visualization tool for viewing electrostatics. -
more » « less
Abstract In this paper, based on simplified Boltzmann equation, we explore the inverse-design of mesoscopic models for compressible flow using the Chapman-Enskog analysis. Starting from the single-relaxation-time Boltzmann equation with an additional source term, two model Boltzmann equations for two reduced distribution functions are obtained, each then also having an additional undetermined source term. Under this general framework and using Navier-Stokes-Fourier (NSF) equations as constraints, the structures of the distribution functions are obtained by the leading-order Chapman-Enskog analysis. Next, five basic constraints for the design of the two source terms are obtained in order to recover the NSF system in the continuum limit. These constraints allow for adjustable bulk-to-shear viscosity ratio, Prandtl number as well as a thermal energy source. The specific forms of the two source terms can be determined through proper physical considerations and numerical implementation requirements. By employing the truncated Hermite expansion, one design for the two source terms is proposed. Moreover, three well-known mesoscopic models in the literature are shown to be compatible with these five constraints. In addition, the consistent implementation of boundary conditions is also explored by using the Chapman-Enskog expansion at the NSF order. Finally, based on the higher-order Chapman-Enskog expansion of the distribution functions, we derive the complete analytical expressions for the viscous stress tensor and the heat flux. Some underlying physics can be further explored using the DNS simulation data based on the proposed model.
-
Takayoshi Ogawa ; Keiichi Kato ; Mishio Kawashita (Ed.)This report succinctly summarizes results proved in the authors' recent work (2019) where the unique existence of solutions to the Boltzmann equation without angular cut-off and the Landau equation with Coulomb potential are studied in a perturbation framework. A major feature is the use of the Wiener space $A(\Omega)$, which can be expected to play a similar role to $L^\infty$. Compared to the $L^2$-based solution spaces that were employed for prior known results, this function space enables us to establish a new global existence theory. One further feature is that, not only an initial value problem, but also an initial boundary value problem whose boundary conditions can be regarded as physical boundaries in some simple situation, are considered for both equations. In addition to unique existence, large-time behavior of the solutions and propagation of spatial regularity are also proved. In the end of report, key ideas of the proof will be explained in a concise way.more » « less
-
more » « less
Abstract This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary‐element approach to the problem defined by the Poisson or Poisson–Boltzmann equation, but that moniker belies the diversity of available methods. This work reviews the current state‐of‐the art, with emphasis on theory and methods rather than applications. The basics of continuum electrostatics are described, including the nonequilibrium polarization response upon excitation or ionization of the solute. Nonelectrostatic interactions, which must be included in the model in order to obtain accurate solvation energies, are also described. Numerical techniques for implementing the equations are discussed, including linear‐scaling algorithms that can be used in classical or mixed quantum/classical biomolecular electrostatics calculations. Anisotropic models that can describe interfacial solvation are briefly described.
This article is categorized under:
Electronic Structure Theory > Ab Initio Electronic Structure Methods
Molecular and Statistical Mechanics > Free Energy Methods
- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Conference Paper:
- https://doi.org/10.1007/s00205-021-01651-6
