相关论文: Molecular structural order and anomalies in liquid…

Silica is the paradigmatic network glass-former and understanding its response to pressure is essential for comprehending the mechanical properties of silica-based materials and the behavior of silicate melts in the Earth's interior. While…

Analyzing the atomic structure of glassy materials is a tremendous challenge both experimentally and computationally, and the lack of direct, detailed insights into glass structure hinders our ability to navigate structure-property…

Densified silica can be obtained by different pressure and temperature paths and for different stress conditions, hydrostatic or including shear. The density is usually the macroscopic parameter used to characterize the different compressed…

Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles of diameter 3.2 nm immersed in a background electrolyte. Mean forces acting between the pair of silica nanoparticles were extracted at four…

The supercritical state is currently viewed as uniform on the pressure-temperature phase diagram. Supercritical fluids have the dynamic motions of a gas but are able to dissolve materials like a liquid. They have started to be deployed in…

The structure of water confined in MCM41 silica cylindrical pores is studied to determine if confined water really is simply a version of the bulk liquid which can be substantially supercooled without crystallisation. A combination of total…

We report here a molecular dynamics simulation study on water and aqueous LiCl solutions confined in 1.6 nm cylindrical pores of silica to investigate a dynamical cross-over, observed earlier experimentally, wherein LiCl slows down confined…

Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…

Though the existence of two-level systems (TLS) is widely accepted to explain low temperature anomalies in many physical observables, knowledge about their properties is very rare. For silica which is one of the prototype glass-forming…

A Molecular Dynamics simulation of the microscopic structure of water confined in a silica pore is presented. A single cavity in the silica glass has been modeled as to reproduce the main features of the pores of real Vycor glass. A layer…

In an earlier report we explored structural correlations at a liquid-solid interface with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to…

We used single-molecule tracking to probe the local rheology of interfacial water. Fluorescent rhodamine molecules were tracked on silica surfaces as a function of ambient relative humidity, which controlled the thickness of condensed water…

Molecular dynamics simulation is a prominent way of analyzing the dynamic properties of a system. The molecular dynamics simulation of diffusion, an important transport property, of dilute solution of cysteine in SPCE water at five…

The optical birefringence of rod-like nematogens (7CB, 8CB), imbibed in parallel silica channels with 10 nm diameter and 300 micrometer length, is measured and compared to the thermotropic bulk behavior. The orientational order of the…

We use a series of molecular dynamics simulations, and analytical theory, to demonstrate that a system of hard spheres confined to a narrow cylindrical channel exhibits a continuous phase transition from an isotropic fluid at low densities,…

Water shows numerous thermodynamic, dynamic, and structural anomalies. Recent experiments [Eichler et al. Phys. Rev. Lett. 134, 134101 (2025)], based on measurements of shear and bulk viscosities of liquid water up to 1.6 GPa, have reported…

In order to point out the influence of thermal history (fictive temperature) and OH content on the elastic properties of silica glass, we have performed high resolution in situ Brillouin spectra of SiO2 glass from room temperature to the…

We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…

The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…

When liquids are classified using Tg -scaled Arrhenius plots of relaxation times (or relative rates of entropy increase above Tg) across a "strong-fragile" spectrum of behaviors, the "strong" liquids have always appeared rather…