相关论文: An approximate cooperativity analysis by DSC of ph…
The melting transition in solid monolayers of a series of short-chained n-alkanes, n-octane (n-C8H18), n-decane (n-C10H22), and n-dodecane (n-C12H26) physisorbed onto the graphite basal plane are studied through use of molecular dynamics…
A method for study of charge-transfer interactions between solute molecules and solvent based on the comparison of the ratios of spectral shifts of different electronic transitions in solute molecules in chemically inert solvent is…
We present the results of Monte-Carlo simulations of the charge carrier transport in a disordered molecular system containing spatial and energetic disorders using the dipolar glass model. Model parameters of the material were chosen to fit…
In this article, we study numerically the dispersion of colloids in a two-dimensional cellular flow in the presence of an imposed mean salt gradient. Owing to the additional scalar, the colloids do not follow exactly the Eulerian flow…
Conventional discrete-to-continuum approaches have seen their limitation in describing the collective behaviour of the multi-polar configurations of dislocations, which are widely observed in crystalline materials. The reason is that…
The influence of the partial charge distribution obtained from quantum mechanics of the solute 1-methyl-6-oxyquinolinium betaine in the ground- and first excited state on the time-dependent Stokes shift is studied via molecular dynamics…
We investigate the critical behavior of the two-dimensional spin-$1$ Baxter-Wu model in the presence of a crystal-field coupling $\Delta$ with the goal of determining the universality class of transitions along the second-order part of the…
In this article, we study experimentally the dispersion of colloids in a two-dimensional, time independent, Rayleigh-B\'enard flow in the presence of salt gradients. Due to the additional scalar, the colloids do not follow exactly the…
Nano-graphene /polymer composites can functionas pressure induced electro-switches, at concentrations around their conductivity percolation threshold. Close to the critical point, the pressure dependence of the electron tunneling through…
By using mutual flux-attaching singular gauge transformations, we derive an effective action describing the zero temperature quantum phase transition from d-wave superconductor to underdoped regime. In this effective action, quantum…
Long range dipolar effects in 1D systems either in free or inhomogeneous space are the basis of the state preparation protocol here proposed. Under the presence of an external time-dependent magnetic field, dipole-dipole interactions in the…
We study QCD with two Dirac fermions in the adjoint representation at finite temperature by Monte Carlo simulations.In such a theory the deconfinement and chiral phase transitions occur at different temperatures. We locate the second order…
We characterize the heterogeneous character of the dynamics of liquids approaching the glass transition through an experimental determination of the number of dynamically correlated molecules N_{corr} as obtained from dynamical…
Base stacking is crucial in nucleic acid stabilization, from DNA duplex hybridization to single-stranded DNA (ssDNA) protein binding. While stacking energies are tiny in ssDNA, they are inextricably mixed with hydrogen bonding in DNA base…
In this work we present a thorough investigation of the mixed system of Rochelle salt doped with ammonium, with 0<=x<=1 for [Na(K{1-x}(NH4)x)C4H4O6 * 4H2O]. This interesting system is known to exhibit a rich phase diagram with a variety of…
The atomic scale dynamics of halide perovskites have a direct impact not only on their thermal stability but their optoelectronic properties. Progress in machine learned potentials has only recently enabled modeling the finite temperature…
While doping is widely used for tuning physical properties of perovskites in experiments, it remains a challenge to exactly know how doping achieves the desired effects. Here, we propose an empirical and computationally tractable model to…
In this work we show that the critical exponents of the order parameter (CEOPs) of diffuse ferroelectric phase transitions (DFEPTs) occurring in lead germanate-based crystals can be determined using experimental temperature dependences of…
The interplay of nematic order and phase separation in solutions of semiflexible polymers in solvents of variable quality is investigated by density functional theory (DFT) and molecular dynamics (MD) simulations. We studied coarse-grained…
Excitation energies for wurtzite spherical ZnS and CdSe quantum dots in the range of 40-4000 atoms were calculated using empirical pseudopotentials and a real-space basis. The energies are compared to experiments and other pseudopotential…