Related papers: Different Melting Behavior in Pentane and Heptane …
We report a numerical simulation of the phase diagram of a simple model for membrane proteins constrained to move in a plane. In analogy with the corresponding three dimensional models, the liquid-gas transition becomes metastable as the…
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on graphene is important in many fields. The kinetic properties of hydrogen-isotope (H, D and T) monomers were simulated using a composite method consisting of…
We use computer simulations to study the microscopic dynamics of an athermal assembly of soft particles near the fluid-to-solid, jamming transition. Borrowing tools developed to study dynamic heterogeneity near glass transitions, we…
Polarization characteristic of ultrafast carrier dynamics in multi-layer CVD-grown graphene is probed with tilted beams (with respected to the graphene plane). The graphene ultrafast carrier dynamics measurement greatly depends on both…
We demonstrate how self-assembled monolayers of aromatic molecules on copper substrates can be converted into high-quality single-layer graphene using low-energy electron irradiation and subsequent annealing. We characterize this…
Density-functional tight-binding and classical molecular dynamics simulations are used to investigate the structural deformations and melting of planar carbon nano-clusters $C_{N}$ with N=2-55. The minimum energy configurations for…
Both molecular mechanical and quantum mechanical calculations play an important role in describing the behavior and structure of molecules. In this work, we compare for the same peptide systems the results obtained from folding molecular…
Using the molecular dynamics method, dynamics of hydrogen bond (HB) networks emerging on the surface of a graphene sheet during its functionalization with hydroxyl groups OH are simulated. It is demonstrated that two OH groups form an…
Within the framework of Lorentz model for description of viscoelastic medium the influence of deformational defect of the shear modulus is studied on melting of ultrathin lubricant film confined between the atomically flat solid surfaces.…
We investigate -- through simulations and analytical calculations -- the consequences of uniaxial lateral compression applied to the upper layer of few-layer graphene. The simulations of compressed graphene show that strains larger than 2.8…
Intercalation is a process of inserting chemical species into the heterointerfaces of two-dimensional (2D) layered materials. While much research has focused on intercalating metals and small gas molecules into graphene, the intercalation…
In event-chain Monte Carlo simulations we model colloidal particles in two dimensions that interact according to an isotropic short-ranged pair potential which supports the two typical length scales present in decagonal quasicrystals. We…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
The modeling and simulation of heat source trajectories through phase-change materials is a relevant problem both for space exploration and for terrestrial climate research, among other fields. In space, the DLR and NASA are both interested…
Continuum Monte-Carlo simulations at constant pressure are performed on short chain molecules at surfaces. The rodlike chains, consisting of seven effective monomers, are attached at one end to a flat twodimensional substrate. It is found…
We study by Molecular Dynamics simulation the slowing down of particle motion in a two-dimensional monatomic model: a Lennard-Jones liquid on the hyperbolic plane. The negative curvature of the embedding space frustrates the long-range…
Monolayer MoTe2 exhibits a variety of derivative structural phases and associated novel electronic properties that enable a wealth of potential applications in future electronic and optoelectronic devices. However, a comprehensive study…
We investigate by Molecular Dynamics simulation a system of $N$ particles moving on the surface of a two-dimensional sphere and interacting by a Lennard-Jones potential. We detail the way to account for the changes brought by a nonzero…
This work presents the numerical simulation of the melting process of a particle injected in a plasma jet. The plasma process is nowadays applied to produce thin coatings on metal mechanical components with the aim of improving the surface…
The vortex lattice melting transition in single crystals Bi2Sr2CaCu2O8+d was studied by the in-plane resistivity measurements in magnetic fields tilted away from the c-axis to the ab-plane. In order to avoid the surface barrier effect which…