相关论文: Molecular Dynamics Simulations of NMR Relaxation a…

Using molecular dynamics simulations we examine the dynamics of a family of model polymers with varying chain length and torsional potential barriers. We focus on features of the dynamics of polymers that are seen experimentally but absent…

In a recent paper Segal et al. [1] attempted to explain the dynamics of spin 1/2 photoluminescence detected magnetic resonance (PLDMR) in films of a pi-conjugated polymer, namely a soluble de-rivative of poly(phenylene-vinylene) [MEH-PPV]…

We have investigated the effect of molecular shape and charge asymmetry on the translation dynamics of confined hydrocarbon molecules having different shapes but similar kinetic diameters, inside ZSM-5 pores using molecular dynamics…

We investigate the mechanical properties of $\pi$-conjugated polymeric materials composed of regioregular poly(3-hexylthiophene) (P3HT) and fullerene C$_{60}$ using coarse-grained molecular dynamics simulations. Specifically, we perform…

Dynamic nuclear polarization (DNP) enhanced nuclear magnetic resonance (NMR) offers a promising route to studying local atomic environments at the surface of both crystalline and amorphous materials. We take advantage of unpaired electrons…

Cell monolayers and epithelial tissues display slow dynamics during the liquid-glass transitions, a phenomenon with direct relevance to embryogenesis, tumor metastases, and wound healing. In active cells, persistent motion and cell…

We investigate ion and polymer dynamics in polymer electrolytes PPO-LiClO4 performing 2H and 7Li NMR line-shape analysis. Comparison of temperature dependent 7Li and 2H NMR spectra gives evidence for a coupling of ion and polymer dynamics.…

Due to the internal structure of the nucleon, we should expect, in general, that the effective meson nucleon parameters may change in nuclear medium. We study such changes by using a chiral confining model of the nucleon. We use…

Single particle dynamics of water confined in a nanopore is studied through Computer Molecular Dynamics. The pore is modeled to represent the average properties of a pore of Vycor glass. Dynamics is analyzed at different hydration levels…

Some recent results on the rotational dynamics of polymers are reviewed and extended. We focus here on the relaxation of a polymer, either flexible or semiflexible, initially wrapped around a rigid rod. We also study the steady polymer…

The modification of dominant coherent structures that extend through the log-region of a drag reduced turbulent boundary layer is studied via examination of two-point correlations from time-resolved particle-image-velocimetry. Measurements…

The diffusion of molecules (penetrants) of variable size, shape, and chemistry through dense crosslinked polymer networks is a fundamental scientific problem that is broadly relevant in materials, polymer, physical and biological chemistry.…

The reversal of the time evolution of the local polarization in an interacting spin system involves a sign change of the effective dipolar Hamiltonian which refocuses the 'spin diffusion' process generating a polarization echo. Here, the…

Nuclear mass autocorrelations are investigated as a function of the number of nucleons. The fluctuating part of these autocorrelations is modeled by a parameter free model in which the nucleons are confined in a rigid sphere. Explicit…

Based on a model Hamiltonian with a d-wave pairing interaction and a competing antiferromagnetic interaction, we numerically study the site dependence of the nuclear spin resonance (NMR) relaxation rate T_1^{-1} as a function of temperature…

We report $^{7}$Li, $^{29}$Si, and $^{13}$C NMR studies of two different carbon-rich SiCN ceramics SiCN-1 and SiCN-3 derived from the preceramic polymers polyphenylvinylsilylcarbodiimide and polyphenylvinylsilazane, respectively. From the…

Using molecular simulations and theory, we develop an explicit mapping of the contribution of molecular relaxation modes in glassy thermosets to the shear modulus, where the relaxations were tuned by altering the polarity of side groups.…

Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…

Unconcatenated, unknotted polymer rings in the melt are subject to strong interactions with neighboring chains due to the presence of topological constraints. We study this by computer simulation using the bond-fluctuation algorithm for…

Phoretic particles exploit local self-generated physico-chemical gradients to achieve self-propulsion at the micron scale. The collective dynamics of a large number of such particles is currently the focus of intense research efforts, both…