相关论文: Mesoscopic modeling of heptane: A surface tension …
Understanding what happens inside the rippling and dancing surface of a liquid remains one of the great challenges of fluid dynamics. Using molecular dynamics (MD) we can pick apart the interface structure and understand surface tension. In…
The sodium dodecyl sulfate (SDS) surfactant is widely used in various applications, such as household products (e.g., shampoos, toothpaste, detergents, and cleaning products) and food manufacturing (e.g., emulsifiers). To investigate its…
Total-reflection high-energy positron diffraction (TRHEPD) is a novel experimental method for the determination of surface structure, which has been extensively developed at the Slow Positron Facility, Institute of Materials Structure…
This paper deals with the formulation, calibration, and validation of a Lattice Discrete Particle Model (LDPM) for the simulation of the pressure-dependent inelastic response of granular rocks. LDPM is formulated in the framework of…
Mesoscale phenomena -- involving a level of description between the finest atomistic scale and the macroscopic continuum -- can be studied by a variation on the usual atomistic-level molecular dynamics (MD) simulation technique. In…
A model system for classical fluids out of equilibrium, referred to as DPD solid (Dissipative Particles Dynamics), is studied by analytical and simulation methods. The time evolution of a DPD particle is described by a fluctuating heat…
Mesoscale water-hydrophobic interfaces are of fundamental importance in multiple disciplines, but their molecular properties have remained elusive for decades due to experimental complications and alternate theoretical explanations.…
We introduce a mesoscopic model of dynamic Tetra-PEG hydrogel networks based on a hybrid Dissipative Particle Dynamics/Monte Carlo (DPD/MC) approach. Polymer chains are described by Finite Extensible Nonlinear Elastic (FENE) potential,…
This work reports on the development of a new approach to the multiscale computational modelling of the focused electron beam-induced deposition (FEBID), realised using the advanced software packages: MBN Explorer and MBN Studio. Our…
The molten sand, a mixture of calcia, magnesia, alumina, and silicate, known as CMAS, is characterized by its high viscosity, density, and surface tension. The unique properties of CMAS make it a challenging material to deal with in…
The study of vesicles in suspension is important to understand the complicated dynamics exhibited by cells in vivo and in vitro. We developed a computer simulation based on the boundary-integral method to model the three dimensional…
High energy density physics (HEDP) experiments commonly involve a dynamic wave-front propagating inside a low-density foam. This effect affects its density and hence, its transparency. A common problem in foam production is the creation of…
A fundamental longstanding problem in studying spin models is the efficient and accurate numerical simulation of the long-time behavior of larger systems. The exponential growth of the Hilbert space and the entanglement accumulation at long…
We present a data-driven model predictive control (MPC) framework for systems with high state-space dimensionalities. This work is motivated by the need to exploit sensor data that appears in the form of images (e.g., 2D or 3D spatial…
We propose a multiscale computational method for thin-layer flows of complex fluids, termed the synchronized molecular dynamics (SMD) method, which directly couples local molecular dynamics (MD) simulations with a macroscopic lubrication…
Maximizing storage performance in geological carbon storage (GCS) is crucial for commercial deployment, but traditional optimization demands resource-intensive simulations, posing computational challenges. This study introduces the…
We present a Lagrangian Heterogeneous Multiscale Method (LHMM) for simulating the non-Newtonian rheology of polymer melts in complex two-dimensional flows. The method couples Dissipative Particle Dynamics (DPD) at the microscale with a…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
Molecular modelling and simulation of the surface tension of fluids with force fields is discussed. 29 real fluids are studied, including nitrogen, oxygen, carbon dioxide, carbon monoxide, fluorine, chlorine, bromine, iodine, ethane,…
Based on detailed 2D and 3D numerical radiation-hydrodynamics (RHD) simulations of time-dependent compressible convection, we have studied the dynamics and thermal structure of the convective surface layers of a prototypical late-type…