相关论文: Conformational properties of neutral and charged a…
Amphiphilic polymer co-networks (APCNs) provide a large toolbox for tuning coatings important for applications such as bio-interfaces. Therefore, we investigate the influence of network composition and environmental conditions on the…
We have performed multicanonical simulations of hydrophobic-hydrophilic heteropolymers with a simple effective, coarse-grained off-lattice model to study the structure and the topology of the energy surface. The multicanonical method…
Interfaces have long been known to be the key to many mechanical and electric properties. To nickel base superalloys which have perfect creep and fatigue properties and have been widely used as materials of turbine blades, interfaces…
The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…
Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…
We analyze the structure of the energy landscape of a well-relaxed 1000-atom model of amorphous silicon using the activation-relaxation technique (ART nouveau). Generating more than 40,000 events starting from a single minimum, we find that…
Taking into account the well known correspondence between the field theoretical O(n)-vector model in the limit $n\to 0$ and the behavior of long-flexible polymer chains in a good solvent the investigation of ideal polymer chains adsorption…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
A theoretical study of elastic electron collisions with 9 conformers of the gas-phase amino acid $\alpha$-alanine (CH$_3$CH(NH$_2$)COOH) is performed. The eigenphase sums, resonance features, differential and integral cross sections are…
We consider the lattice model for an ideal-linear polymer chain to mimic the conformations of the semi-flexible homo-polymer chain. The polymer chain is assumed to confine in the fairly small area, such that the flexible chain conformations…
We investigate active electrolytes within the mean-field level of description. The focus is on how the double-layer structure of passive, thermalized charges is affected by active dynamics of all constituting ions. One feature of active…
The dynamical response of a tethered semiflexible polymer with self-attractive interactions and subjected to an external force field is numerically investigated by varying stiffness and self-interaction strength. The chain is confined in…
Two dimensional materials are important for electronics applications. A natural way for electronic structure engineering on two dimensional systems is on-plane chemical functionalization. Based on density functional theory, we study the…
We present a technique for calculating free-energy profiles for the nucleation of multicomponent structures that contain as many species as building blocks. We find that a key factor is the topology of the graph describing the connectivity…
We investigate the emergence of rigid polycrystalline structures from atomistic particle systems. The atomic interaction is governed by a suitably normalized pair interaction energy, where the `sticky disk' interaction potential models the…
We show that correlated Gaussians with good angular momentum and parity provide flexible basis functions for specific elongated shape. As its application we study linear-chain states of four-alpha particles in variation-after-projection…
The calculation of potential energy surfaces for quantum dynamics can be a time consuming task -- especially when a high level of theory for the electronic structure calculation is required. We propose an adaptive interpolation algorithm…
The mobility of graphene is very high because the quantum Hall effects can be observed even at room temperature. Graphene has the potential of the material for novel devices because of this high mobility. But the energy gap of graphene is…
Recently, the prospects for amorphous phases of graphene (a-G) have been explored computationally. Initial models were flat, and contained odd-member rings, while maintaining three-fold coordination and sp2 bonding. Upon relaxation,…
Detailed semi-empirical interaction potential calculations are performed to determine the potential energy surface experienced by the molecules CO, HCN, H2O and H2CO, when adsorbed on the basal plane (0001) of graphite at low temperature.…