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We introduce a mesoscale method for simulating hydrodynamic transport and self assembly of inhomogeneous polymer melts in pressure driven and drag induced flows. This method extends dynamic self consistent field theory (DSCFT) into the…
We present DiffXPBD, a novel and efficient analytical formulation for the differentiable position-based simulation of compliant constrained dynamics (XPBD). Our proposed method allows computation of gradients of numerous parameters with…
Multi-particle collision dynamics is an appealing numerical technique aiming at simulating fluids at the mesoscopic scale. It considers molecular details in a coarse-grained fashion and reproduces hydrodynamic phenomena. Here, the…
In this paper we study the problem of computing the effective diffusivity for a particle moving in chaotic and stochastic flows. In addition we numerically investigate the residual diffusion phenomenon in chaotic advection. The residual…
Conventional approaches for simulating steady-state distributions of particles under diffusive and advective transport at high P\'eclet numbers involve solving the diffusion and advection equations in at least two dimensions. Here, we…
Computational fluid dynamics (CFD) is a powerful tool for modeling turbulent flow and is commonly used for urban microclimate simulations. However, traditional CFD methods are computationally intensive, requiring substantial hardware…
The study of the long time conservation for numerical methods poses interesting and challenging questions from the point of view of geometric integration. In this paper, we analyze the long time energy and magnetic moment conservations of…
In the framework of quantum thermodynamics, we propose a method to quantitatively describe thermodynamic quantities for out-of-equilibrium interacting many-body systems. The method is articulated in various approximation protocols which…
We consider split-step Milstein methods for the solution of stiff stochastic differential equations with an emphasis on systems driven by multi-channel noise. We show their strong order of convergence and investigate mean-square stability…
We develop stochastic mixed finite element methods for spatially adaptive simulations of fluid-structure interactions when subject to thermal fluctuations. To account for thermal fluctuations, we introduce a discrete fluctuation-dissipation…
Even though the Dissipative Particle Dynamics (DPD) has shown its worth in a variety of research areas, it has been rarely used for polymer dynamics, particularly in dilute and semi-dilute conditions and under imposed flow fields. For such…
We propose certain approach of solving two-dimensional non-stationary and stationary advection-diffusion-reaction boundary value problems through their reduction to the set of corresponding one-dimensional problems. This method leverages…
We describe an efficient numerical method for simulating the dynamics and steady states of collective spin systems in the presence of dephasing and decay. The method is based on the Schwinger boson representation of spin operators and uses…
Discrete dislocation dynamics (DDD) simulations offer valuable insights into the plastic deformation and work-hardening behavior of metals by explicitly modeling the evolution of dislocation lines under stress. However, the computational…
Lagrangian particle methods based on detailed atomic and molecular models are powerful computational tools for studying the dynamics of microscale and nanoscale systems. However, the maximum time step is limited by the smallest oscillation…
In this study, we investigate the suitability of dissipative particle dynamics (DPD) simulations to predict the dynamics of polymer chains in dilute polymer solutions, where the chain is represented by a set of beads connected by almost…
This study addresses the challenge of simulating realistic particle systems by proposing a novel particle decomposition scheme that improves the parallel performance of surface resolved particle simulations. Realistic particle systems often…
Thermodynamic and flash equilibrium calculations are the cornerstones of simulation process calculations. The iterative approach, a widely used nonlinear problem-solving technique, relies on derivative calculations throughout the procedure…
This paper proposes a dynamical Variable-separation method for solving parameter-dependent dynamical systems. To achieve this, we establish a dynamical low-rank approximation for the solutions of these dynamical systems by successively…
We develop a hierarchical functional derivative method to investigate the reduced dynamics of a quantum dissipative system within the framework of a stochastic decoupling description. Keeping only the lowest order truncation of the…