Projection method for droplet dynamics on groove-textured surface with merging and splitting

The geometric motion of small droplets placed on an impermeable textured substrate is mainly driven by the capillary effect, the competition among surface tensions of three phases at the moving contact lines, and the impermeable substrate obstacle. After introducing an infinite dimensional manifold with an admissible tangent space on the boundary of the manifold, by Onsager's principle for an obstacle problem, we derive the associated parabolic variational inequalities. These variational inequalities can be used to simulate the contact line dynamics with unavoidable merging and splitting of droplets due to the impermeable obstacle. To efficiently solve the parabolic variational inequality, we propose an unconditional stable explicit boundary updating scheme coupled with a projection method. The explicit boundary updating efficiently decouples the computation of the motion by mean curvature of the capillary surface and the moving contact lines. Meanwhile, the projection step efficiently splits the difficulties brought by the obstacle and the motion by mean curvature of the capillary surface. Furthermore, we prove the unconditional stability of the scheme and present an accuracy check. The convergence of the proposed scheme is also proved using a nonlinear Trotter-Kato's product formula under the pinning contact line assumption. After incorporating the phase transition information at splitting points, several challenging examples including splitting and merging of droplets are demonstrated.Comment: 26 page

Continuum limit of a mesoscopic model with elasticity of step motion on vicinal surfaces

This work considers the rigorous derivation of continuum models of step motion starting from a mesoscopic Burton-Cabrera-Frank (BCF) type model following the work [Xiang, SIAM J. Appl. Math. 2002]. We prove that as the lattice parameter goes to zero, for a finite time interval, a modified discrete model converges to the strong solution of the limiting PDE with first order convergence rate.Comment: 52 page

Data-driven Efficient Solvers and Predictions of Conformational Transitions for Langevin Dynamics on Manifold in High Dimensions

We work on dynamic problems with collected data $\{\mathsf{x}_i\}$ that distributed on a manifold $\mathcal{M}\subset\mathbb{R}^p$. Through the diffusion map, we first learn the reaction coordinates $\{\mathsf{y}_i\}\subset \mathcal{N}$ where $\mathcal{N}$ is a manifold isometrically embedded into an Euclidean space $\mathbb{R}^\ell$ for $\ell \ll p$. The reaction coordinates enable us to obtain an efficient approximation for the dynamics described by a Fokker-Planck equation on the manifold $\mathcal{N}$. By using the reaction coordinates, we propose an implementable, unconditionally stable, data-driven upwind scheme which automatically incorporates the manifold structure of $\mathcal{N}$. Furthermore, we provide a weighted $L^2$ convergence analysis of the upwind scheme to the Fokker-Planck equation. The proposed upwind scheme leads to a Markov chain with transition probability between the nearest neighbor points. We can benefit from such property to directly conduct manifold-related computations such as finding the optimal coarse-grained network and the minimal energy path that represents chemical reactions or conformational changes. To establish the Fokker-Planck equation, we need to acquire information about the equilibrium potential of the physical system on $\mathcal{N}$. Hence, we apply a Gaussian Process regression algorithm to generate equilibrium potential for a new physical system with new parameters. Combining with the proposed upwind scheme, we can calculate the trajectory of the Fokker-Planck equation on $\mathcal{N}$ based on the generated equilibrium potential. Finally, we develop an algorithm to pullback the trajectory to the original high dimensional space as a generative data for the new physical system.Comment: 59 pages, 16 figure

Gradient flow approach to an exponential thin film equation: global existence and latent singularity

In this work, we study a fourth order exponential equation, $u_t=\Delta e^{-\Delta u},$ derived from thin film growth on crystal surface in multiple space dimensions. We use the gradient flow method in metric space to characterize the latent singularity in global strong solution, which is intrinsic due to high degeneration. We define a suitable functional, which reveals where the singularity happens, and then prove the variational inequality solution under very weak assumptions for initial data. Moreover, the existence of global strong solution is established with regular initial data.Comment: latent singularity, curve of maximal slope. arXiv admin note: text overlap with arXiv:1711.07405 by other author

Quantum coherence of the molecular states and their corresponding currents in nanoscale Aharonov-Bohm interferometers

By considering a nanoscale Aharonov-Bohm (AB) interferometer containing a parrallel-coupled double dot coupled to the source and drain electrodes, we investigate the AB phase oscillations of transport current via the bonding and antibonding state channels. The results we obtained justify the experimental analysis given in [Phys. Rev. Lett. \textbf{106}, 076801 (2011)] that bonding state currents in different energy configurations are almost the same. On the other hand, we extend the analysis to the transient transport current components flowing through different channels, to explore the effect of the parity of bonding and antibonding states on the AB phase dependence of the corresponding current components in the transient regime. The relations of the AB phase dependence between the quantum states and the associated current components are analyzed in details, which provides useful information for the reconstruction of quantum states through the measurement of the transport current in such systems. With the coherent properties in the quantum dot states as well as in the transport currents, we also provide a way to manipulate the bonding and antibonding states by the AB magnetic flux.Comment: 10 pages, 7 figure