Diamond monohydride: The most stable three-dimensional hydrocarbon

Most of hydrocarbons are either molecular structures or linear polymeric chains. Discovery of graphene and manufacturing of its monohydride -- graphane incite interest in search for three-dimensional hydrocarbon polymers. However up to now all hypothetical hydrocarbon lattices significantly lose in energy to stacked graphane sheets and solid benzene. We propose completely covalently bonded solid carbon monohydride whose density significantly exceeds one of its isomers (graphane, cubane, solid benzene). Ab-initio calculation demonstrates that the cohesion energy of this structure at least is not worse than the energy of graphane and benzene. In some aspect the crystal structure of hydrocarbon presented can be regarded as a sublattice of diamond, but with the symmetry of P-3 space group (lattice parameters a ~ 6.925 A, c ~ 12.830 A) and Z=42 formula units per unit cell. This structure (if synthesized) may turn out to be interesting to applications

Duality of liquids

Liquids flow, making them remarkably distinct from solids and close to gases. At the same time, interactions in liquids are strong as in solids. The combination of these two properties is believed to be the ultimate obstacle to constructing a general theory of liquids. Here, we adopt a new approach to liquids: instead of focusing on the problem of strong interactions, we zero in on the relative contributions of vibrational and diffusional motion in liquids. We subsequently show that from the point of view of thermodynamics, liquid energy and specific heat are given, to a very good approximation, by their vibrational contributions as in solids, for relaxation times spanning 15 orders of magnitude. We therefore find that liquids show an interesting {\it duality} not hitherto known: they are close to solids from the thermodynamical point of view and to gases from the point of view of flow. We discuss the experimental implications of this approach.Comment: In Scientific Reports 201

Collective excitations and thermodynamics of disordered state: new insights into an old problem

Disorder has been long considered as a formidable foe of theoretical physicists in their attempts to understand system's behavior. Here, we review recently accumulated data and propose that from the point of view of calculating thermodynamic properties, the problem of disorder may not be as severe as has been hitherto assumed. We particularly emphasize that contrary to the long-held view, collective excitations do not decay in disordered systems. We subsequently discuss recent experimental, theoretical and modelling results related to collective excitations in disordered media, and show how these results pave the way to understanding thermodynamics of disordered systems: glasses, liquids, supercritical fluids and spin glasses. An interesting insight from the recent work is the realization that most important changes of thermodynamic properties of the disordered system are governed only by its fundamental length, the interatomic separation. We discuss how the proposed theory relates to the previous approaches based on general many-body statistical mechanics framework

Non-perturbative treatment of strongly-interacting fields: insights from liquid theory

We outline a new programme of solving the problem of treating strong interactions in field theories. The programme does not involve perturbation theories and associated problems of divergences. We apply our recent idea of treating strongly interacting liquids to field theories by showing the equivalence of Hamiltonians of liquids and interacting fields. In this approach, the motion of the field results in the disappearance of $n-1$ transverse modes with frequency smaller than the Frenkel frequency $\omega_{\rm F}$, similar to the loss of two transverse modes in a liquid with frequency $\omega<\omega_{\rm F}$. We illustrate the proposed programme with the calculation of the energy and propagator, and show that the results can not be obtained in perturbation theory to any finite order. Importantly, the Frenkel energy gap $E_{\rm F}=\hbar\omega_{\rm F}$ and the associated massive Frenkel particle naturally appear in our consideration, the result that is relevant for current efforts to demonstrate a mass gap in interacting field theories such as Yang-Mills theory. Notably, our mechanism involves a physically sensible starting point in terms of real masses (frequencies) in the harmonic non-interacting field, in contrast to the Higgs effect involving the imaginary mass as a starting point. We further note that the longitudinal mode in our approach remains gapless, implying that both short-range and long-range forces with massive and massless particles naturally emerge and unify in a single interacting field, a result not hitherto anticipated. Finally, we comment on the relationship between our results and hydrodynamic description of the quark-gluon plasma

Conserving controversies of melting line of graphite and graphene

Investigation of melting line of graphite and liquid carbon has long history. However, up to now there are still numerous controversies in the field, for instance, the melting temperatures obtained in different experiments are in very bad agrement. In the present paper we compare several models of carbon widely used in computational studies and the results of ab-initio simulations of liquid carbon. We show that the empirical models fail to reproduce the properties of liquid carbon correctly. We also discuss the "melting" of graphene

Transport coefficients of soft sphere fluids at high densities

Molecular dynamics computer simulation has been used to compute the self-diffusion coefficient, and shear viscosity of soft-sphere fluids, in which the particles interact through the soft-sphere or inverse power pair potential. The calculations have been made along the melting line in a wide range of pressures and temperatures. The validity of scaling relations for thermodynamic parameters and kinetic coefficients was checked. It was shown that the Stokes-Einstein relationship is obeyed if the Barker diameter is used as a characteristic length scale. It was also shown that the viscosity is non-monotonic along the isochores as predicted by Ya. Rosenfeld. It was shown that the viscosity is strongly growing along the melting line, however, this increase does not stimulate the glass transition because the relaxation time is decreasing.Comment: 11 pages, 16 figs

Properties of Liquid Iron along the Melting Line up to the Earth-core Pressures

We report a molecular dynamics study of transport coefficients and infinite frequency shear mod- ulus of liquid iron at high temperatures and high pressures. We observe a simultaneous rise of both shear viscosity and diffusion coefficient along the melting line and estimate if liquid iron can vitrify under Earth-core conditions. We show that in frames of the model studied in our work iron demonstrates a moderate increase of viscosity along the melting line. It is also demonstrated that in the limit of high temperatures and high pressures the liquid iron behaves similar to the soft spheres system with exponent n=4.6.Comment: 6 pages, 3 figure

Dynamical Crossover in Supercritical Water

Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data. It is shown that the qualitative behavior of the dynamical crossover line is similar to the melting curve behavior. Importantly, the crossover line belongs to experimentally achievable $(P,T)$ region which stimulates the experimental investigation in this field.Comment: 5 pages, 3 figure

Phase transformations in methanol at high pressure measured by dielectric spectroscopy technique

Dielectric response in methanol measured in wide pressure and temperature range ($P < 6.0$ GPa; 100 K $<T<$ 360 K) reveals a series of anomalies which can be interpreted as a transformation between several solid phases of methanol including a hitherto unknown high-pressure low-temperature phase with stability range $P >$ 1.2 GPa $T < 270$ K. In the intermediate P-T region $P \approx 3.4-3.7$ GPa $T \approx 260-280$ K a set of complicated structural transformations occurs involving four methanol crystalline structures. At higher pressures within a narrow range $P \approx 4.3-4.5$ GPa methanol can be obtained in the form of fragile glass ($T_g \approx 200$ K, $m_p \approx 80$ at $P= 4.5$ GPa) by relatively slow cooling.Comment: Submitted to JC

A novel anomalous region of water

Water is the most important liquid in the Universe. At the same time it is the most anomalous liquid. It demonstrates several dozens of anomalies, among which are density anomaly, diffusion anomaly etc. Anomalous behavior of water is a topic numerous publications. However, most of the publications investigate the anomalous behavior of water in the vicinity of critical points: the liquid-gas critical point and the second hypothetical critical point in supercooled region. Here we analyze experimental data on such properties of water as heat capacity, speed of sound, dynamic viscosity and thermal conductivity. We show that these properties demonstrate anomalous maxima and minima in a region which is far from both critical points. Therefore, we find a novel region of anomalous properties of water (anomalous triangle) which cannot be related to critical fluctuations. We also perform a molecular dynamics simulations of this region with two common water models - SPC/E and TIP4P - and show that these models fail to describe the novel anomalous region