相关论文: Differences in Solution Behavior among Four Semico…
A new consistent, spatially adaptive, smoothed particle hydrodynamics (SPH) method for Fluid-Structure Interactions (FSI) is presented. The method combines several attributes that have not been simultaneously satisfied by other SPH methods.…
We introduce an approach to calculate the thermodynamic oxidation and reduction potentials of semiconductors in aqueous solution. By combining a newly-developed ab initio calculation for compound formation energy and band alignment with…
Computer simulations show that liquids of molecules with harmonic intramolecular bonds may have "pseudoisomorphic" lines of approximately invariant dynamics in the thermodynamic phase diagram. We demonstrate that these lines can be…
The BPS equations in M-theory for solutions with 16 residual supersymmetries, $SO(2,2)\times SO(4)\times SO(4)$ symmetry, and $AdS_4 \times S^7$ asymptotics, were reduced in [arXiv:0806.0605] to a linear first order partial differential…
There is a considerable amount of work that shows the biomagnetism of organic components without ferromagnetic components at the molecular level, but it is of great challenge to cover the giant gap of biomagnetism between their experimental…
The binding of a cationic surfactant (hexadecyltrimethylammonium bromide, CTAB) to a negatively charged natural polysaccharide (pectin) at air-solution interfaces, was investigated on single interfaces and in foams, versus the linear charge…
Aromatic compounds form an unusual kind of hydrogen bond with water and ammonia molecules, known as the $\pi$-hydrogen bond. In this work, we report ab initio path integral molecular dynamics simulations enhanced by machine-learning…
Simulations show Gly$_{15}$, a polypeptide lacking any side-chains, can collapse in water. We assess the hydration thermodynamics in this collapse by calculating the hydration free energy at each of the end points of the reaction…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
Theoretical studies of protein folding on lattice models relie on the assumption that water close to amino-acids is always in thermal equilibrium all along the folding pathway. Within this framework, it has always been considered that…
Monte Carlo (MC) simulations have been carried out to study the adsorption on square and triangular lattices of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize reversibly into chains with a…
It has been hypothesized that liquid polyamorphism, the existence of multiple amorphous states in a single component substance, may be caused by molecular or supramolecular interconversion. A simple microscopic model [Caupin and Anisimov,…
We investigate interfacial properties between two highly incompatible polymers of different stiffness. The extensive Monte Carlo simulations of the binary polymer melt yield detailed interfacial profiles and the interfacial tension via an…
Protein aggregation in cell membrane is vital for the majority of biological functions. Recent experimental results suggest that transmembrane domains of proteins such as $\alpha$-helices and $\beta$-sheets have different structural…
Using a combination of the replica-exchange Monte Carlo algorithm and the multicanonical method, we investigate the influence of bending stiffness on the conformational phases of a bead-stick homopolymer model and present the pseudo-phase…
Surface sensitive x-ray scattering techniques with atomic scale resolution are employed to investigate the microscopic structure of the surface of three classes of liquid binary alloys: (i) Surface segregation in partly miscible binary…
Transitions between metastable conformations of a dipeptide are investigated using classical molecular dynamics simulation with explicit water molecules. The distribution of the surrounding water at different moments before the transitions…
Quantum Monte Carlo simulations are used to investigate the two-dimensional superfluid properties of the hard-core boson model, which show a strong dependence on particle density and disorder. We obtain further evidence that a half-filled…
Weak interactions form the core basis of a vast number of biological processes, in particular, those involving intrinsically disordered proteins. Here, we establish a new technique capable of probing these weak interactions between…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…