相关论文: Computational study of small molecule binding for …
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
The primary limitation for the application of alchemical free energy methods to a wider variety of complex molecular systems is achieving reasonable sampling. Flexible binding complexes often have high free energy barriers, which require…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
We investigate the solvation of methane and methane decorated with charges in spherically confined water droplets. Free energy profiles for a single methane molecule in droplets, ranging in diameter D, from 1 to 4 nm, show that the droplet…
Single molecules are nanoscale thermodynamic systems with few degrees of freedom. Thus, the knowledge of their entropy can reveal the presence of microscopic electron transfer dynamics, that are difficult to observe otherwise. Here, we…
How does an electrochemical interface respond to changes in the electrode potential? How does the response affect the key properties of the system - energetics, excess charge, capacitance? Essential questions key to ab-initio simulations of…
In applications involving organic vapour, the performance of high surface area carbons is often challenged by water vapour in the atmosphere. Small angle neutron scattering (SANS), through its ability to distinguish between different…
Future liquid-xenon (LXe) based observatories for rare processes, such as XLZD, require testing of large components and sub-assemblies in cryogenic liquid or gaseous xenon environments. Here we present results from the stable operation of a…
The thermodynamics of adsorption of light alkanes and alkenes (CH4, C2H6, C2H4, C3H8, and C3H6) in single-walled carbon nanotube bundles is studied by configurational-bias grand canonical Monte Carlo simulation. The bundles consist of…
The incoherent dynamic structure factor of ortho-terphenyl has been measured by neutron time-of-flight and backscattering technique in the pressure range from 0.1 MPa to 240 MPa for temperatures between 301 K and 335 K. Tagged-particle…
A high level polarizable force field is used to study the temperature dependence of hydrophobic hydration of small-sized molecules from computer simulations. Molecular dynamics (MD) simulations of liquid water at various temperatures form…
We demonstrate that the presence of entanglement in macroscopic bodies (e.g. solids) in thermodynamical equilibrium could be revealed by measuring heat-capacity. The idea is that if the system were in a separable state, then for certain…
Common force fields overestimate the hydration free energies of hydrophobic solutes, leading to an exaggerated hydrophobic effect. We compute the hydration free energies of linear alkanes from methane to eicosane (C${20}$H${42}$) using free…
We report a computational study of the structural and energetic properties of water clustersand singly-charged water cluster anions containing from 20 to 573 water molecules. We have used both a classical and a quantum description of the…
Gamma - Iron Oxide prepared by sol -gel process was used to produce nanocomposites with polyaniline of varying aniline concentrations. TEM shows the presence of chain like structure for lower polyaniline concentration. The room temperature…
Topological entanglement entropy (TEE) is a key diagnostic of topological order, allowing to detect the presence of Abelian or non-Abelian anyons. However, there are currently no protocols to measure TEE in condensed matter systems. Here,…
Monte Carlo simulations are used to study the conformational properties of a folded semiflexible polymer confined to a long channel. We measure the variation in the conformational free energy with respect to the end-to-end distance of the…
In addition to optical tweezers, magnetic tweezers and dielectrophoresis technique, trapping and manipulating micro or nano particles with electrostatic tweezers attracted attention in recent years. Here we present a simulation study on the…
We present incoherent quasi-elastic neutron scattering measurements in a wavevector transfer range from 0.4 AA^{-1} to 1.6AA^{-1} on liquid n-hexane confined in cylindrical, parallel-aligned nanochannels of 6 nm mean diameter and 260…
We demonstrate levitation and three-dimensionally stable trapping of a wide variety of particles in a vacuum chamber through the use of the thermophoretic force in the presence of a strong temperature gradient. Typical sizes of the trapped…