arXiv subjects

Tiezheng Qian

Publications and source records attributed to Tiezheng Qian.

At least 19 recordsLinked to original sources

arXiv2025

Onsager Principle-Based Domain Embedding for Thermodynamically Consistent Cahn-Hilliard Model in Arbitrary Domain

The original Cahn-Hilliard model in an arbitrary domain with two prescribed boundary conditions is extended to a Cahn-Hilliard-type model in a larger, regular domain with homogeneous Neumann boundary conditions. The extension is based on the Onsager principle-based domain embedding (OPBDE) method, which has been developed as a systematic domain embedding framework to ensure thermodynamic consistency. By introducing a modified conservation law, the flux at the boundary of the original domain is incorporated into the conservation law as a source term. Our variational approach demonstrates that, even without a prior knowledge on the specific form of the rate of free energy pumped into the system, the Onsager principle remains an effective instrument in deriving the constitutive equation of the extended system. This approach clarifies the intrinsic structure of the extended model in the perspectives of free energy and its dissipation. Asymptotic analysis is carried out for the extended OPBDE Cahn-Hilliard model, demonstrating that the original Cahn-Hilliard model, including its boundary conditions, can be fully recovered. To validate our approach, a structure-preserving numerical scheme is developed to discretize the extended model. Numerical results show that the OPBDE Cahn-Hilliard model is accurate, effective, and robust, highlighting the capability of the OPBDE method in handling gradient flow problems in arbitrary domain geometries.

math.NA↗

arXiv2025

A new Phase-Field Model for Anisotropic Surface Diffusion: Anisotropic Cahn-Hilliard Equation with Improved Conservation (ACH-IC)

As popular approximations to sharp-interface models, the Cahn-Hilliard type phase-field models are usually used to simulate interface dynamics with volume conservation. However, the convergence rate of the volume enclosed by the interface to its sharp-interface limit is usually at first order of the interface thickness in the classical Cahn-Hilliard model with constant or degenerate mobilities. In this work, we propose a variational framework for developing new Cahn-Hilliard dynamics with enhanced volume conservation by introducing a more general conserved quantity. In particular, based on Onsager's variational principle (OVP) and a modified conservation law, we develop an anisotropic Cahn-Hilliard equation with improved conservation (ACH-IC) for approximating anisotropic surface diffusion. The ACH-IC model employs a new conserved quantity that approximates a step function more effectively, and yields second-order volume conservation while preserving energy dissipation for the classical anisotropic surface energy. The second-order volume conservation as well as the convergence to the sharp-interface surface diffusion dynamics is derived through comprehensive asymptotic analysis. Numerical evidence not only reveals the underlying physics of the proposed model in comparison with the classical one, but also demonstrates its exceptional performance in simulating anisotropic surface diffusion dynamics.

math-ph↗

arXiv2024

Dynamics of Small Solid Particles on Substrates of Arbitrary Topography

We study the dynamics of a small solid particle arising from the dewetting of a thin film on a curved substrate driven by capillarity, where mass transport is controlled by surface diffusion. We consider the case when the size of the deposited particle is much smaller than the local radius of curvature of the substrate surface. The application of the Onsager variational principle leads to a reduced-order model for the dynamic behaviour of particles on arbitrarily curved substrates. We demonstrate that particles move toward region of the substrate surface with lower mean curvature with a determined velocity. In particular, the velocity is proportional to the substrate curvature gradient and inversely proportional to the size of the particle, with a coefficient that depends on material properties that include the surface energy, surface diffusivity, density, and Young's (wetting) angle. The reduced model is validated by comparing with numerical results for the full, sharp-interface model in both two and three dimensions.

cond-mat.mtrl-sci↗

arXiv2024

Emergence and Growth Dynamics of Wetting-induced Phase Separation on Soft Solids

Liquid droplets on soft solids, such as soft polymeric gels, can induce substantial surface deformations, leading to the formation of wetting ridges at contact points. While these contact ridges have been shown to govern the rich surface mechanics on compliant substrates, the inherently divergent characteristics of contact points and the multiphase nature of soft reticulated gels pose great challenges for continuum mechanical theories in modeling soft wetting phenomena. In this study, we report in-situ experimental characterizations of the emergence and growth dynamics of the wetting-induced phase separation. The measurements demonstrate how the migration of free chains prevents the stress singularities at contact points. Based on the Onsager variational principle, we present a phenomenological model that effectively captures the extraction process of free chains, including a crossover from a short-term diffusive state to a long-term equilibrium state. By comparing model predictions with experimental results for varied crosslinking densities, we reveal how the intrinsic material parameters of soft gels dictate phase separation dynamics.

cond-mat.soft↗

arXiv2023

Phase-field simulations for dripping-to-jetting transitions: Effects of low interfacial tension and bulk diffusion

The dripping-to-jetting transitions in coaxial flows have been experimentally well studied for systems of high interfacial tension, where the capillary number of the outer fluid and the Weber number of the inner fluid are in control. Recent experiments have shown that in systems of low interfacial tension, the transitions driven by the inner flow are no longer dominated by the inertial force alone, and the viscous drag force due to the inner flow is also quantitatively important. In the present work, we carry out numerical simulations based on the Cahn-Hilliard-Navier-Stokes model, aiming for a more complete and quantitative study that is needed for understanding the effects of interfacial tension when it becomes sufficiently low. The Cahn-Hilliard-Navier-Stokes model is solved by using an accurate and efficient spectral method in a cylindrical domain with axisymmetry, and numerical results obtained for jet and drop radii demonstrate the accuracy of our computation. Plenty of numerical examples are systematically presented to show the dripping-to-jetting transitions driven by the outer flow and inner flow respectively. In particular, for transitions dominated by inner flow, detailed results reveal how the magnitude of interfacial tension quantitatively determines the relative importance of the inertial and viscous forces due to the inner flow at the transition point. Our numerical results are found to be consistent with the experimental observation. Finally, the degree of bulk diffusion is varied to investigate its quantitative effect on the condition for the occurrence of transition. Such effect is expected for systems of ultralow interfacial tension where interfacial motion is more likely to be driven by bulk diffusion.

physics.flu-dyn↗

arXiv2022

Diffuse-interface approach to competition between viscous flow and diffusion in pinch-off dynamics

The pinch-off dynamics of a liquid thread has been studied through numerical simulations and theoretical analysis. Occurring at small length scales, the pinch-off dynamics admits similarity solutions that can be classified into the Stokes regime and the diffusion-dominated regime, with the latter being recently experimentally observed in aqueous two-phase systems [Phys. Rev. Lett. 123, 134501 (2019)]. Derived by applying Onsager's variational principle, the Cahn-Hilliard-Navier-Stokes model is employed as a minimal model capable of describing the interfacial motion driven by not only advection but also diffusion. By analyzing the free energy dissipation mechanisms in the model, a characteristic length scale is introduced to measure the competition between diffusion and viscous flow in interfacial motion. This length scale is typically of nanometer scale for systems far from the critical point, but can approach micrometer scale for aqueous two-phase systems close to the critical point. The Cahn-Hilliard-Navier-Stokes model is solved by using an accurate and efficient spectral method in a cylindrical domain with axisymmetry. Ample numerical examples are presented to show the pinch-off processes in the Stokes regime and the diffusion-dominated regime respectively. In particular, the crossover between these two regimes is investigated numerically and analytically to reveal how the scaling behaviors of similarity solutions are to be qualitatively changed as the characteristic length scale is inevitably accessed by the pinching neck of the interface. Discussions are also provided for numerical examples that are performed for the breakup of long liquid filaments and show qualitatively different phenomena in different scaling regimes.

physics.flu-dyn↗

arXiv2020

Onsager's variational principle in active soft matter

Onsager's variational principle (OVP) was originally proposed by Lars Onsager in 1931 [L. Onsager, $Phys. Rev.$, 1931, $37$, 405]. This fundamental principle provides a very powerful tool for formulating thermodynamically consistent models. It can also be employed to find approximate solutions, especially in the study of soft matter dynamics. In this work, OVP is extended and applied to the dynamic modeling of active soft matter such as suspensions of bacteria and aggregates of animal cells. We first extend the general formulation of OVP to active matter dynamics where active forces are included as external non-conservative forces. We then use OVP to analyze the directional motion of individual active units: a molecular motor walking on a stiff biofilament and a toy two-sphere microswimmer. Next, we use OVP to formulate a diffuse-interface model for an active polar droplet on a solid substrate. In addition to the generalized hydrodynamic equations for active polar fluids in the bulk region, we have also derived thermodynamically consistent boundary conditions. Finally, we consider the dynamics of a thin active polar droplet under the lubrication approximation. We use OVP to derive a generalized thin film equation and then employ OVP as an approximation tool to find the spreading laws for the thin active polar droplet. By incorporating the activity of biological systems into OVP, we develop a general approach to construct thermodynamically consistent models for better understanding the emergent behaviors of individual animal cells and cell aggregates or tissues.

cond-mat.soft↗

arXiv2019

Generalized Lorentz reciprocal theorem in complex fluids and in non-isothermal systems

The classical Lorentz reciprocal theorem (LRT) was originally derived for slow viscous flows of incompressible Newtonian fluids under the isothermal condition. In the present work, we extend the LRT from simple to complex fluids with open or moving boundaries that maintain non-equilibrium stationary states. In complex fluids, the hydrodynamic flow is coupled with the evolution of internal degrees of freedom such as the solute concentration in two-phase binary fluids and the spin in micropolar fluids. The dynamics of complex fluids can be described by local conservation laws supplemented with local constitutive equations satisfying Onsager's reciprocal relations (ORR). We consider systems in quasi-stationary states close to equilibrium, controlled by the boundary variables whose evolution is much slower than the relaxation in the system. For these quasi-stationary states, we derive the generalized Lorentz reciprocal theorem (GLRT) and global Onsager's reciprocal relations (GORR) for the slow variables at boundaries. This establishes the connection between ORR for local constitutive equations and GORR for constitutive equations at boundaries. Finally, we show that the LRT can be further extended to non-isothermal systems by considering as an example the thermal conduction in solids and still fluids.

cond-mat.soft↗

arXiv2019

Molecular dynamics simulations of active Brownian particles in dilute suspension: diffusion in free space and distribution in confinement

In this work, we report a new method to simulate active Brownian particles (ABPs) in molecular dynamics (MD) simulations. Immersed in a fluid, each ABP consists of a head particle and a spherical phantom region of fluid where the flagellum of a microswimmer takes effect. The orientation of the active particle is governed by a stochastic dynamics, with the orientational persistence time determined by the rotational diffusivity. To hydrodynamically drive the active particle as a pusher, a pair of active forces are exerted on the head particle and the phantom fluid region respectively. The active velocity measured along the particle orientation is proportional to the magnitude of the active force. The effective diffusion coefficient of the active particle is first measured in free space, showing semi-quantitative agreement with the analytical result predicted by a minimal model for ABPs. We then turn to the probability distribution of the active particle in confinement potential. We find that the stationary particle distribution undergoes an evolution from the Boltzmann-type to non-Boltzmann distribution as the orientational persistence time is increased relative to the relaxation time in the potential well. From the stationary distribution in confinement potential, the active part of the diffusion coefficient is measured and compared to that obtained in free space, showing a good semi-quantitative agreement while the orientational persistence time varies greatly relative to the relaxation time.

cond-mat.soft↗

arXiv2018

Application of Onsager's variational principle to the dynamics of a solid toroidal island on a substrate

In this paper, we consider the capillarity-driven evolution of a solid toroidal island on a flat rigid substrate, where mass transport is controlled by surface diffusion. This problem is representative of the geometrical complexity associated with the solid-state dewetting of thin films on substrates. We apply Onsager's variational principle to develop a general approach for describing surface diffusion-controlled problems. Based on this approach, we derive a simple, reduced-order model and obtain an analytical expression for the rate of island shrinking and validate this prediction by numerical simulations based on a full, sharp-interface model. We find that the rate of island shrinking is proportional to the material constants $B$ and the surface energy density $γ_0$, and is inversely proportional to the island volume $V_0$. This approach represents a general tool for modeling interface diffusion-controlled morphology evolution.

cond-mat.soft↗

arXiv2018

Thermodynamically Consistent Hydrodynamic Models of Multi-Component Fluid Flows

We present a systematic derivation of thermodynamically consistent hydrodynamic phase field models for compressible viscous fluid mixtures using the generalized Onsager principle. By maintaining momentum conservation while enforcing mass conservation at different levels, we obtain two compressible models. When the fluid components in the mixture are incompressible, we show the compressible model reduces to the quasi-incompressible model via a Lagrange multiplier approach. Several equivalent approaches to arrive at the quasi-incompressible model are discussed. Finally, we conduct a linear stability analysis on all binary models and show the differences of the models in near equilibrium dynamics.

math.NA↗

arXiv2017

An investigation of non-equilibrium heat transport in a gas system under external force field

The gas dynamics under external force field is essentially associated with multiple scale nature due to the large variations of density and local Knudsen number. Single scale fluid dynamic equations, such as the Boltzmann and Navier-Stokes equations, are valid in their respective modeling scales, and it is challenging for the modeling and computation of a multiple scale problem across different regimes and capture the corresponding non-equilibrium flow physics. Based on the direct modeling of conservation laws in the discretized space, a well-balanced unified gas-kinetic scheme (UGKS) for multiscale flow transport under external force field has been developed and is used in the current study of non-equilibrium gaseous flow under external force field. With the variation of modeling scale, i.e., the cell size and time step, the UGKS is able to recover cross-scale flow physics from particle transport to hydrodynamic wave propagation. Theoretical analysis based on the kinetic model equation is presented to conceptually illustrate the effects of external force on the non-equilibrium heat transport.

physics.flu-dyn↗

arXiv2016

Onsager's Cross Coupling Effects in Gas Flows Confined to Micro-channels

In rarefied gases, mass and heat transport processes interfere with each other, leading to the mechano-caloric effect and thermo-osmotic effect, which are of interest to both theoretical study and practical applications. We employ the unified gas-kinetic scheme to investigate these cross coupling effects in gas flows in micro-channels. Our numerical simulations cover channels of planar surfaces and also channels of ratchet surfaces, with Onsager's reciprocal relation verified for both cases. For channels of planar surfaces, simulations are performed in a wide range of Knudsen number and our numerical results show good agreement with the literature results. For channels of ratchet surfaces, simulations are performed for both the slip and transition regimes and our numerical results not only confirm the theoretical prediction [Phys. Rev. Lett. 107, 164502 (2011)] for Knudsen number in the slip regime but also show that the off-diagonal kinetic coefficients for cross coupling effects are maximized at a Knudsen number in the transition regime. Finally, a preliminary optimization study is carried out for the geometry of Knudsen pump based on channels of ratchet surfaces.

physics.comp-ph↗

arXiv2014

Pancake bouncing on superhydrophobic surfaces

Engineering surfaces that promote rapid drop detachment is of importance to a wide range of applications including anti-icing, dropwise condensation6, and self-cleaning. Here we show how superhydrophobic surfaces patterned with lattices of submillimetre-scale posts decorated with nano-textures can generate a counter-intuitive bouncing regime: drops spread on impact and then leave the surface in a flattened, pancake shape without retracting. This allows for a four-fold reduction in contact time compared to conventional complete rebound. We demonstrate that the pancake bouncing results from the rectification of capillary energy stored in the penetrated liquid into upward motion adequate to lift the drop. Moreover, the timescales for lateral drop spreading over the surface and for vertical motion must be comparable. In particular, by designing surfaces with tapered micro/nanotextures which behave as harmonic springs, the timescales become independent of the impact velocity, allowing the occurrence of pancake bouncing and rapid drop detachment over a wide range of impact velocities.

cond-mat.soft↗

arXiv2006

A variational approach to the moving contact line hydrodynamics

In immiscible two-phase flows, contact line denotes the intersection of the fluid-fluid interface with the solid wall. When one fluid displaces the other, the contact line moves along the wall. A classical problem in continuum hydrodynamics is the incompatibility between the moving contact line and the no-slip boundary condition, as the latter leads to a non-integrable singularity. The recently discovered generalized Navier boundary condition (GNBC) offers an alternative to the no-slip boundary condition which can resolve the moving contact line conundrum. We present a variational derivation of the GNBC through the principle of minimum energy dissipation (entropy production), as formulated by Onsager for small perturbations away from the equilibrium. Through numerical implementation of a continuum hydrodynamic model, it is demonstrated that the GNBC can quantitatively reproduce the moving contact line slip velocity profiles obtained from molecular dynamics simulations. In particular, the transition from complete slip at the moving contact line to near-zero slip far away is shown to be governed by a power-law partial slip regime, extending to mesoscopic length scales. The sharp (fluid-fluid) interface limit of the hydrodynamic model, together with some general implications of slip versus no-slip, are discussed.

cond-mat.soft↗

arXiv2005

Molecular hydrodynamics of the moving contact line in two-phase immiscible flows

The ``no-slip'' boundary condition, i.e., zero fluid velocity relative to the solid at the fluid-solid interface, has been very successful in describing many macroscopic flows. A problem of principle arises when the no-slip boundary condition is used to model the hydrodynamics of immiscible-fluid displacement in the vicinity of the moving contact line, where the interface separating two immiscible fluids intersects the solid wall. Decades ago it was already known that the moving contact line is incompatible with the no-slip boundary condition, since the latter would imply infinite dissipation due to a non-integrable singularity in the stress near the contact line. In this paper we first present an introductory review of the problem. We then present a detailed review of our recent results on the contact-line motion in immiscible two-phase flow, from MD simulations to continuum hydrodynamics calculations. Through extensive MD studies and detailed analysis, we have uncovered the slip boundary condition governing the moving contact line, denoted the generalized Navier boundary condition. We have used this discovery to formulate a continuum hydrodynamic model whose predictions are in remarkable quantitative agreement with the MD simulation results at the molecular level. These results serve to affirm the validity of the generalized Navier boundary condition, as well as to open up the possibility of continuum hydrodynamic calculations of immiscible flows that are physically meaningful at the molecular level.

cond-mat.soft↗

arXiv2005

Numerical study of metastability due to tunneling: The quantum string method

We generalize the string method, originally designed for the study of thermally activated rare events, to the calculation of quantum tunneling rates. This generalization is based on the analogy between quantum mechanics and statistical mechanics in the path-integral formalism. The quantum string method first locates, in the space of imaginary-time trajectories, the minimal action path (MAP) between two minima of the imaginary-time action. From the MAP, the saddle-point (``bounce'') action associated with the exponential barrier penetration probability is obtained and the pre-exponential factor (the ratio of determinants) for the tunneling rate evaluated using stochastic simulation. The quantum string method is implemented to calculate the zero-temperature escape rates for the metastable zero-voltage states in the current-biased Josephson tunnel junction model. In the regime close to the critical bias current, direct comparison of the numerical and analytical results yields good agreement. Our calculations indicate that for the nanojunctions encountered in many experiments today, the (absolute) escape rates should be measurable at bias current much below the critical current.

cond-mat.stat-mech↗

arXiv2005

Current Dissipation in Thin Superconducting Wires: Accurate Numerical Evaluation Using the String Method

Current dissipation in thin superconducting wires is numerically evaluated by using the string method, within the framework of time-dependent Ginzburg-Landau equation with a Langevin noise term. The most probable transition pathway between two neighboring current-carrying metastable states, continuously linking the Langer-Ambegaokar saddle-point state to a state in which the order parameter vanishes somewhere, is found numerically. We also give a numerically accurate algorithm to evaluate the prefactors for the rate of current-reducing transitions.

cond-mat.supr-con↗