相关论文: Preliminary test of time-convolutionless mode-coup…

We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…

The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…

We extend Mode-Coupling Theory (MCT) to inhomogeneous situations, relevant for supercooled liquid in pores, close to a surface, or in an external field. We compute the response of the dynamical structure factor to a static inhomogeneous…

The behavior of fluids in the vicinity of the liquid-gas critical point is studied within the cell fluid model framework. The analytic method for deriving the equation of state of a cell fluid model in the low-temperature region (T<Tc) is…

We use molecular dynamics simulations to test integral equation theory predictions for the structure of fluids of spherical particles with eight different piecewise-constant pair interaction forms comprising a hard core and a combination of…

We consider a finite system of hard spheres that collide inelastically according to a particular model, losing a fixed amount of kinetic energy at each collision. We develop the theory of the Transport-Collision-Transport (TCT) dynamics,…

Generalized mode-coupling theory (GMCT) has recently emerged as a promising first-principles theory to study the poorly understood dynamics of glass-forming materials. Formulated as a hierarchical extension of standard mode-coupling theory…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

We study the molecular mode coupling theory for a liquid of diatomic molecules. The equations for the critical tensorial nonergodicity parameters ${\bf F}_{ll'}^m(q)$ and the critical amplitudes of the $\beta$ - relaxation ${\bf…

It is widely believed that the emergence of slow glassy dynamics is encoded in a material's microstructure. First-principles theory [mode-coupling theory (MCT)] is able to predict the dramatic slowdown of the dynamics from only static…

We derive the Mode Coupling Theory (MCT) of the glass transition as a Landau theory, formulated as an expansion of the exact dynamical equations in the difference between the correlation function and its plateau value. This sheds light on…

We consider the Mode Coupling Theory (MCT) of Glass transition for a Binary fluid. The Equations of Nonlinear Fluctuating Hydrodynamics are obtained with a proper choice of the slow variables corresponding to the conservation laws. The…

We study a fluid of two-dimensional parallel hard squares in bulk and under confinement in channels, with the aim of evaluating the performance of Fundamental-Measure Theory (FMT). To this purpose, we first analyse the phase behaviour of…

The mode-coupling theory of the glass transition (MCT) has been at the forefront of fundamental glass research for decades, yet the theory's underlying approximations remain obscure. Here we quantify and critically assess the effect of each…

This thesis explores two different avenues aimed at improving our ability to calculate reliably in the Standard Model of particle physics and probing possible new particles which may exist beyond it. In the first part, we explore whether…

In this paper, we propose a multiphysics finite element method for a quasi-static thermo-poroelasticity model with a nonlinear convective transport term. To design some stable numerical methods and reveal the multi-physical processes of…

A toy model is proposed which incorporates the reversible mode coupling mechanism responsible for ergodic-nonergodic transition with trivial Hamiltonian in the mode coupling theory (MCT) of structural glass transition. The model can be…

We derive the transient-time correlation function (TTCF) expression for the computation of phase variables of inhomogenous confined atomistic fluids undergoing boundary-driven planar shear (Couette) flow at constant pressure. Using…

We present a theoretical analysis of the dynamic structure factor (DSF) of a liquid at and below the mode coupling critical temperature $T_c$, by developing a self-consistent theoretical treatment which includes the contributions both from…

This report summarizes the major progresses to develop the dynamic core for next-generation atmospherical model for both numerical weather prediction and climate simulation. The numerical framework is based on a general formulation,…