相关论文: Molecular Dynamics Simulations of NMR Relaxation a…
Benchmark reactions involving molecular hydrogen, such as H$_2$+D or H$_2$+Cl, provide the ideal platforms to investigate the effect of Near Threshold Resonances (NTR) on scattering processes. Due to the small reduced mass of those systems,…
Past research has conclusively shown that confined pockets of water exhibit properties that differ from those of unconfined ("bulk") water. The differences between confined water and bulk, as well as between different types of confined…
The magnetic relaxation and hysteresis of a system of single domain particles with dipolar interactions are studied by Monte Carlo simulations. We model the system by a chain of Heisenberg classical spins with randomly oriented easy-axis…
We study the motion of dispersed nanoprobes in entangled active-passive polymer mixtures. By comparing the two architectures of linear vs. unconcatenated and unknotted circular polymers, we demonstrate that novel, rich physics emerge. For…
We present a molecular dynamics study of reentrant nematic phases using the Gay-Berne-Kihara model of a liquid crystal in nanoconfinement. At densities above those characteristic of smectic A phases, reentrant nematic phases form that are…
Drawing an analogy to the paradigm of quasi-elastic neutron scattering, we present a general approach for quantitatively investigating the spatiotemporal dependence of structural anisotropy relaxation in deformed polymers by using…
Using a combination of dielectric spectroscopy and solid-state deuteron NMR, the hydration water dynamics of connective tissue proteins is studied at sub-ambient temperatures. In this range, the water dynamics follows an Arrhenius law. A…
Self-organization in continuous systems is associated with dissipative processes. In particular, for magnetized plasmas, it is known as magnetic relaxation, where the magnetic energy is converted into heat and kinetic energy of flow through…
At the magnetic fields of common NMR instruments, electron Zeeman frequencies are too high for efficient electron-nuclear dipolar cross-relaxation to occur in solution. The rate of that process fades with the electron Zeeman frequency as…
We design models for helium in matrices like aerogel, Vycor or Geltech from a manifestly microscopic point of view. For that purpose, we calculate the dynamic structure function of 4He on Si substrates and between two Si walls as a function…
We propose an approach that links density functional theory (DFT) and molecular dynamics (MD) simulation to study fluid behavior in nanopores in contact with bulk (macropores). It consists of two principal steps. First, the theoretical…
This work investigates the effects of tangent polar activity on the conformational and dynamic properties of entangled polymer melts through Langevin molecular dynamics simulations. We examine systems composed of all self-propelled,…
The effects of entanglement in solutions and melts of unknotted ring polymers have been addressed by several theoretical and numerical studies. The system properties have been typically profiled as a function of ring contour length at fixed…
It is well stablished that confinement of supercooled liquids in nano-pores induces various effects as a strong modification of the dynamics and a layering of the local structure. In this work we raise the issue as how these confinement…
We present large-scale molecular dynamics simulations for a coarse-grained model of polymer melts in equilibrium. From detailed Rouse mode analysis we show that the time-dependent relaxation of the autocorrelation function (ACF) of modes…
The intermolecular interactions in the title compound are investigated using self-consistent charge density functional based tight binding molecular dynamics. Emphasis is put on the analysis of correlated motions of ion pairs using ideas of…
We present the results of $^{69,71}$Ga-NMR measurements on an organic antiferromagnet $\lambda$-(BEDSe-TTF)$_2$GaCl$_4$ [BEDSe-TTF=bis(ethylenediseleno)tetrathiafulvalene], with comparison to reports on $\lambda$-(BETS)$_2$GaCl$_4$…
Electrons in graphene are theoretically expected to retain spin states much longer than most materials, making graphene a promising platform for spintronics and quantum information technologies. Here, we use first-principles density-matrix…
We show that the dynamics of the surface plasmon in metallic nanoparticles damped by its interaction with particle-hole excitations can be modelled by a single degree of freedom coupled to an environment. In this approach, the fast decrease…
Recently the materials possessing structure of molecular and supramolecular matrix are more and more actively studied. They are relative to many polymeric materials of a technological origin, such as rubber, and living biological tissues.…