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Register a new userProperties of a continuous-random-network model for amorphous systems
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We use a Monte Carlo bond-switching method to study systematically the thermodynamic properties of a continuous random network model, the canonical model for such amorphous systems as a-Si and a-SiO$_2$. Simulations show first-order melting into an amorphous state, and clear evidence for a glass transition in the supercooled liquid. The random-network model is also extended to study heterogeneous structures, such as the interface between amorphous and crystalline Si.
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We demonstrate that the amorphous material PAF-1, C[(C6H4)2]2, forms a continuous random network in which tetrahedral carbon sites are connected by 4,4-biphenyl linkers. Experimental neutron total scattering measurements on deuterated, hydrogenous, and null-scattering samples agree with molecular dynamics simulations based on this model. From the MD model, we are able for the first time to interrogate the atomistic structure. The small-angle scattering is consistent with Porod scattering from particle surfaces, of the form Q^{-4}, where Q is the scattering vector. We measure a distinct peak in the scattering at Q = 0.45 {AA}^{-1}, corresponding to the first sharp diffraction peak in amorphous silica, which indicates the structural analogy between these two amorphous tetrahedral networks.
Continuous time random Walk model has been versatile analytical formalism for studying and modeling diffusion processes in heterogeneous structures, such as disordered or porous media. We are studying the continuous limits of Heterogeneous Continuous Time Random Walk model, when a random walk is making jumps on a graph within different time-length. We apply the concept of a generalized master equation to study heterogeneous continuous-time random walks on networks. Depending on the interpretations of the waiting time distributions the generalized master equation gives different forms of continuous equations.
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphization of Ih ice at T=80 K is annealed to T=170 K at various pressures to allow for relaxation. Upon increase of pressure, relaxed amorphous ice undergoes a pronounced change of structure, ranging from the low-density amorphous ice (LDA) at p=0, through a continuum of HDA states to the limiting very high-density amorphous ice (VHDA) regime above 10 kbar. The main part of the overall structural change takes place within the HDA megabasin, which includes a variety of structures with quite different local and medium-range order as well as network topology and spans a broad range of densities. The VHDA represents the limit to densification by adapting the hydrogen-bonded network topology, without creating interpenetrating networks. The connection between structure and metastability of various forms upon decompression and heating is studied and discussed. We also discuss the analogy with amorphous and crystalline silica. Finally, some conclusions concerning the relation between amorphous ice and supercooled water are drawn.
In this work, we revisited the ZGB model in order to study the behavior of its phase diagram when two well-known random networks play the role of the catalytic surfaces: the Random Geometric Graph and the Erd{o}s-R{e}nyi network. The connectivity and, therefore, the average number of neighbors of the nodes of these networks can vary according to their control parameters, the neighborhood radius $alpha$ and the linking probability $p$, respectively. In addition, the catalytic reactions of the ZGB model are governed by the parameter $y$, the adsorption rate of carbon monoxide molecules on the catalytic surface. So, to study the phase diagrams of the model on both random networks, we carried out extensive steady-state Monte Carlo simulations in the space parameters ($y,alpha$) and ($y,p$) and showed that the continuous phase transition is greatly affected by the topological features of the networks while the discontinuous one remains present in the diagram throughout the interval of study.
Expanding media are typical in many different fields, e.g. in Biology and Cosmology. In general, a medium expansion (contraction) brings about dramatic changes in the behavior of diffusive transport properties. Here, we focus on such effects when the diffusion process is described by the Continuous Time Random Walk (CTRW) model. For the case where the jump length and the waiting time probability density functions (pdfs) are long-tailed, we derive a general bifractional diffusion equation which reduces to a normal diffusion equation in the appropriate limit. We then study some particular cases of interest, including Levy flights and subdiffusive CTRWs. In the former case, we find an analytical exact solution for the Greens function (propagator). When the expansion is sufficiently fast, the contribution of the diffusive transport becomes irrelevant at long times and the propagator tends to a stationary profile in the comoving reference frame. In contrast, for a contracting medium a competition between the spreading effect of diffusion and the concentrating effect of contraction arises. For a subdiffusive CTRW in an exponentially contracting medium, the latter effect prevails for sufficiently long times, and all the particles are eventually localized at a single point in physical space. This Big Crunch effect stems from inefficient particle spreading due to subdiffusion. We also derive a hierarchy of differential equations for the moments of the transport process described by the subdiffusive CTRW model. In the case of an exponential expansion, exact recurrence relations for the Laplace-transformed moments are obtained. Our results confirm the intuitive expectation that the medium expansion hinders the mixing of diffusive particles occupying separate regions. In the case of Levy flights, we quantify this effect by means of the so-called Levy horizon.
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