相关论文: Non-Covalent Dimerization after Enediyne Cyclizati…
We investigate the non-trivial magnetization plateau at 1/4 of the saturation magnetization of S=1 spin ladder, especially with reference to recent experimental results on a new organic tetraradical…
We investigate the thermodynamics of simple (non-interacting) transport models beyond the scope of weak coupling. For a single fermionic or bosonic level -- tunnel-coupled to two reservoirs -- exact expressions for the stationary matter and…
Stable polyyne chains terminated with biphenyl end groups (a,u-biphenylpolyynes) were synthesized in a single step through a simple procedure by using the Cadiot-Chodkiewicz reaction conditions. The a,ubiphenylpolyynes were separated…
Building on our earlier study, we examine the kinetic barriers to decomposition of alane, AlH$_3$, on the Si(001) surface, using the nudged elastic band (NEB) approach within DFT. We find that the initial decomposition to AlH with two H…
The breakdown of finite element (FEM) computations for the flow of an Oldroyd-B fluid around a cylinder confined between parallel plates, at Weissenberg numbers Wi = O(1), is shown to arise due to a coil-stretch transition experienced by…
The nucleation process of polyethylene under quiescent and shear flow conditions are comparatively studied with all_atom molecular dynamical simulations. At both conditions, nucleation are demonstrated to be two_step processes, which,…
We propose a theory based on non-equilibrium thermodynamics to describe the mechanical behavior of an active polymer gel created by the inclusion of molecular motors in its solvent. When activated, these motors attach to the chains of the…
By bridging graphene and benzene through a well-defined sequence of polycyclic aromatic hydrocarbons and their inherent shell structure, J. Phys. Chem. C, 2018, 122, 17526, it is shown that graphene is actually a coherent arrangement of…
Necking localization under quasi-static uniaxial tension is experimentally observed in ductile thin-walled cylindrical tubes, made of soft polypropylene. Necking nucleates at multiple locations along the tube and spreads throughout,…
We investigate the effects of the reversal of the gravitational field onto a sedimented and partially crystallised suspension of nearly-hard sphere colloids. We analyse the structural changes that take place during the melting of the…
Monte Carlo simulation on the crystallization of double crystalline diblock copolymer unravels an intrinsic relationship between block asymmetry and crystallization behaviour. We model crystalline A-B diblock copolymer, wherein the melting…
We use lattice Boltzmann simulations to investigate the formation of arrested structures upon demixing of a binary solvent containing neutrally wetting colloidal particles. Previous simulations for symmetric fluid quenches pointed to the…
Application of strong dc electric field to an insulator leads to quantum tunneling of electrons from the valence band to the conduction band, which is a famous nonlinear response known as Landau-Zener tunneling. One of the growing interests…
We investigate the atomic and electronic structure of a single layer of pentacene on the Au(111) surface using density functional theory. To find the candidate structures we strain match the pentacene crystal geometry with the Au(111)…
Molecular dynamics simulations of selected members of the cyano-biphenyl series of dimers (CBnCB) have been set up using atomistic detail interactions among intermolecular pairs of united atoms and allowing fully for the flexibility of the…
The main result of this paper is a Pfaffian formula for the partition function of the dimer model on a graph G embedded in a closed, possibly non-orientable surface S. This formula is suitable for computational purposes, and it is obtained…
A race is held between ten species of organic gas molecules on a graphene substrate driven by thermal gradients via molecular dynamics. Fast conduction of the molecules is observed with selectivity for aromatic compounds. This selectivity…
We investigate the cyclic mechanical behavior in uniaxial tension of three different commercial thermoplastic polyurethane elastomers (TPU) often considered as a sustainable replacement for common filled elastomers. All TPU have similar…
Using a classical ensemble method, nonsequential double ionization is predicted to exist with elliptical and circular polarization. Recollision is found to be the underlying mechanism and it is only possible via elliptical trajectories.
Nonsequential two-photon ionization of inner-shell $np$ subshell of neutral atoms by circularly polarized light is investigated. Detection of subsequent fluorescence as a signature of the process is proposed and the dependence of…