相关论文: Structure factor and dynamics of the helix-coil tr…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
In this paper we summarize some results of our theoretical investigations of helix-coil transition both in single-strand (polypeptides) and two-strand (polynucleotides) macromolecules. The Hamiltonian does not contain any parameter designed…
We investigate the occurrence of waterlike thermodynamic and dynamic anomalous behavior in a one dimensional lattice gas model. The system thermodynamics is obtained using the transfer matrix technique and anomalies on density and…
We study a microscopically realistic model of a physical gel and use computer simulations to investigate its static and dynamic properties at thermal equilibrium. The phase diagram comprises a sol phase, a coexistence region ending at a…
We present results from all-atom molecular dynamics simulations for the nonequilibrium dynamics of the collapse and helix-coil transition in polyalanine. In particular, we compare the influence of three different thermostats, viz., the…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
The critical dynamics of Model H with a conserved order parameter coupled to a transverse momentum density which describes the gas-liquid or binary-fluid transitions is investigated within the functional renormalization group approach…
The uniform electron gas at finite temperature is of high current interest for warm dense matter research. The complicated interplay of quantum degeneracy and Coulomb coupling effects is fully contained in the pair distribution function or,…
The problem of the helix-coil transition of biopolymers in explicit solvents, like water, with the ability for hydrogen bonding with solvent is addressed analytically using a suitably modified version of the Generalized Model of Polypeptide…
The dependence of the scaling properties of the structure factor on space dimensionality, range of interaction, initial and final conditions, presence or absence of a conservation law is analysed in the framework of the large-N model for…
In this paper, we perform the Tsallis Blast-Wave analysis on the transverse momentum spectra of identified hadrons produced in a wide range of collision systems at the Large Hadron Collider (LHC) including pp, pPb, XeXe and PbPb collisions.…
We employ a novel real-time formulation of the functional renormalization group (FRG) to compute universal scaling functions of the thermal diffusivity and the shear viscosity in the vicinity of the liquid-gas critical point, i.e., for the…
Velocity and density structure factors are measured over a hydrodynamic range of scales in a horizontal quasi-2d fluidized granular experiment, with packing fractions $\phi\in[10%,40%]$. The fluidization is realized by vertically vibrating…
Many thermodynamic instabilities in one dimension (e.g. DNA thermal denaturation, wetting of interfaces) can be described in terms of simple models involving harmonic coupling between nearest neighbors and an asymmetric on-site potential…
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and…
We investigate the heterogeneous dynamics in a model, where chemical gelation and glass transition interplay, focusing on the dynamical susceptibility. Two independent mechanisms give raise to the correlations, which are manifested in the…
The theory of transition between $\alpha$-helix, $\beta$-sheet and random coil conformation of a protein is discussed through a simple model, that includes both short and long-range interactions. Besides the bonding parameter and helical…
We obtain an exact analytic expression for the dynamical structure factor of one-dimensional quantum gas of hard rods. Our result is valid for arbitrary many-body state of the system, with finite temperature states and the ground state…
Most helix-coil transition theories can be characterized by a set of three parameters: energetic, describing the (free) energy cost of forming a helical state in one repeating unit; entropic, accounting for the decrease of entropy due to…
A few years ago it was showed that some systems that have very similar local structure, as quantified by the pair correlation function, exhibit vastly different slowing down upon supercooling [L. Berthier and G. Tarjus, Phys. Rev. Lett.…