相关论文: Fixed point of self-similar Lennard-Jones potentia…
A universal theoretical framework has been proposed that the solid-to-liquid glass transition and macromolecular motion within the entire temperature range from Tg to Tm and the liquid flow are absolutely determined by the intrinsic 8…
We study the energy-landscape network of Lennard-Jones clusters as a model of a glass forming system. We find the stable basins and the first order saddles connecting them, and identify them with the network nodes and links, respectively.…
The nature may be disclosed that the glass transition is only determined by the intrinsic 8 orders of instant 2-D mosaic geometric structures, without any presupposition and relevant parameter. An interface excited state on the geometric…
We show that a number of model liquids at fixed volume exhibit strong correlations between equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy. We present detailed results for thirteen systems,…
We present an analysis and discuss consequences of the strong correlations of the configurational parts of pressure and energy in their equilibrium fluctuations at fixed volume reported for simulations of several liquids in the companion…
Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation…
We investigate the calorimetric liquid-glass transition by performing simulations of a binary Lennard-Jones mixture in one through four dimensions. Starting at a high temperature, the systems are cooled to T=0 and heated back to the ergodic…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
This Ph.D. thesis is divided in two parts. The first one concerns the equilibrium properties of glassy systems. Some aspects of the phenomenology of glasses and of theories attempting to describe them are reviewed in chapter 1. A study of…
Classical thermodynamic theory still holds true in subsystem that is a percolation connected by 8 orders of self-similar 2-body-3-body coupling clusters. The fixed point, $B_2^* \equiv 3/8$, for the clusters of different size, existing in…
It has been recently shown that one can understand the Prigogine-Defay ratio at the glass transition in terms of freezing into one of the many inherent states of the undercooled liquid. In the present paper, the treatment is extended to the…
We propose that an onset of glass transition can be defined as the point at which a supercooled liquid acquires the stress relaxation mechanism of a solid glass. We translate this condition into the rate equation for local relaxation…
connected spin-glass models with a discontinuous transition. In the thermodynamic limit the equilibrium properties in the high temperature phase are described by the schematic Mode Coupling Theory of super-cooled liquids. We show that {\it…
We study via RG, numerics, exact bounds and qualitative arguments the equilibrium Gibbs measure of a particle in a $d$-dimensional gaussian random potential with {\it translationally invariant logarithmic} spatial correlations. We show that…
We propose a new class of phenomenological models for dynamic glass transitions. The system consists of an ensemble of mesoscopic regions to which local energies are allocated. At each time step, a region is randomly chosen and a new local…
The self-sputtering yield of the (100) face-centered cubic (fcc) crystal surface consisting of particles interacting with the Lennard-Jones (LJ) potential is presented as a function of the normalized incident particle kinetic energy for…
A free energy functional for a crystal proposed by Singh and Singh (Europhysics Letters \textbf{88}, 16005 (2009)) which contains both the symmetry-conserved and symmetry-broken parts of the direct pair correlation function has been used to…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
In the current work we revisit the pair-potential recently proposed by Wang et al. (Phys. Chem. Chem. Phys. 10624, 22, 2020) as a well defined finite-range alternative to the widely used Lennard-Jones interaction model. The advantage of…