Equilibrium molecular dynamics (EMD) simulations through Green鈥揔ubo formula (GKF) have been widely used in the study of thermal conductivity of various materials. However, there exist controversial simulation results which have huge discrepancies with experimental ones in literatures. In this Letter, ...
In accordance with the “minimized nucleus” requirement of the satellite,the thermal conductivity of the dielectric FCC argon-crystal nano_film in the normal direction is predicted using the equilibrium molecular dynamic (EMD) and non-equilibrium molecular dynamic (NEMD) methods. 以结构较为简单、具...
4)non-equlibrium molecular dynamics simulation非平衡分子动力学模拟 5)EMD平衡分子动力学 1.Physical properties of liquid Co by EMD and NEMD method;液态Co物性的平衡及非平衡分子动力学模拟(英文) 2.The EMD is used to calculate the nanometer thin film thermal conductivity of diamond crystal at crystal...
Currently, such information can only be provided by the phonon spectral energy density (SED) or equivalently, time domain normal mode analysis (TDNMA) methods in the framework of equilibrium molecular dynamics simulations (EMD), but has not been realized in nonequilibrium molecular dynamics ...
Molecular dynamics studies are vital for meticulously understanding the thermal transport of MOFs. To determine the thermal conductivity of MOFs using the Green-Kubo formula through equilibrium molecular dynamics (EMD), the heat current autocorrelation function (HCACF) must be truncated at a specific ...
One way to calculate this parameter is equilibrium molecular dynamics (EMD). In the previous studies of EMD, the thermal conductivity of nanofluids was calculated by the autocorrelation function of the heat current through the Green-Kubo formula. The convergence of this function requires a large ...
The model of the DNAJA2 homodimer was refined by molecular dynamics (MD) and rigid body docking was performed to fit it into the 3D reconstruction. Docking was excellent with regard to the DD, CTDI and CTDII domains, whereas some movements were required to fit the ZFLR into the central ...
Comparison of the structural ensembles generated by the molecular dynamics simulations (representative structures in Fig.3a) and solvent accessible surface area for the bound guest molecule (Fig.3b) reveal clear differences between the force fields. The host sidechain in CGenFF is mostly solvated and...
www.nature.com/scientificreports OPEN Effect of spatial constraints on Hardy-Weinberg equilibrium received: 11 May 2015 accepted: 07 December 2015 Published: 14 January 2016 Yi-Shin Chen1,Yi-Cheng Su2 & Wei Pan3 Panmixia is a key issue in maintaining genetic diversity, which facilitates ...
1H-13C heteronuclear multiple quantum coherence (HMQC) spectra formoterol-bound state were orfecthored[emd,etahnydl-t1h3Cos-eMinet]thβe2AcaRraiznoltohle- bound state were recorded by adding an excess amount of carazolol. nature communications | 3:1045 | DOI: 10.1038/ncomms2046 | www....