Development of a coarse-grained lipid model, LIME 2.0, for DSPE using multistate iterative Boltzmann inversion and discontinuous molecular dynamics simulations [0.03%]
基于多态迭代Boltzmann反演和不连续分子动力学模拟的DSPE粗粒化脂质模型LIME 2.0的发展
Kye Won Wang,Yiming Wang,Carol K Hall
Kye Won Wang
We suggest an improved version of the intermediate resolution implicit solvent model for lipids, LIME, that was previously developed for use with discontinuous molecular dynamics (DMD) simulations. LIME gets its geometrical and the energy p...
Scientific publications and data evaluation in the digital age (a perspective of a thermodynamics researcher) [0.03%]
数字时代中的科技论文发表与数据分析（一位热力学研究人员的视角）
Vladimir Diky
Vladimir Diky
The state of scientific publications, problems, possible solutions, and underutilized opportunities are discussed on the basis of author's experience as a reader, author, reviewer, and editor. The author feels that significant improvement c...
Esteban Quijada-Maldonado
Esteban Quijada-Maldonado
Diffusivity of α-, β-, γ-cyclodextrin and the inclusion complex of β-cyclodextrin: Ibuprofen in aqueous solutions; A molecular dynamics simulation study [0.03%]
α-, β-, γ-环糊精及β-环糊精包合物：水溶液中布洛芬的扩散性；一项分子动力学模拟研究
Máté Erdős,Michalis Frangou,Thijs J H Vlugt et al.
Máté Erdős et al.
Cyclodextrins (CDs) are widely used in drug delivery, catalysis, food and separation processes. In this work, a comprehensive simulation study on the diffusion of the native α-, β- and γ-CDs in aqueous solutions is carried out using Mole...
Jonathan D Moore,Raymond D Mountain,Richard B Ross et al.
Jonathan D Moore et al.
The Ninth Industrial Fluid Properties Simulation Challenge aimed to test the ability of molecular modeling approaches to predict water/oil interfacial tension (IFT) at conditions of high temperature and pressure. In particular, the challeng...
Solvatochromic parameters of deep eutectic solvents formed by ammonium-based salts and carboxylic acids [0.03%]
基于铵盐和羧酸类化合物的深共晶溶剂的溶剂化色散参数研究
Ana Rita R Teles,Emanuel V Capela,Rafael S Carmo et al.
Ana Rita R Teles et al.
Deep eutectic solvents (DES) have been studied in a wide range of applications, and despite their potential as sustainable solvents, detailed knowledge on their solvatochromic parameters is still lacking. To overcome this problem, in this w...
Experimental Investigation of Triplet Correlation Approximations for Fluid Water [0.03%]
有关流体水三联态相关近似的实验研究
Gayani N Pallewela,Elizabeth A Ploetz,Paul E Smith
Gayani N Pallewela
Triplet correlations play a central role in our understanding of fluids and their properties. Of particular interest is the relationship between the pair and triplet correlations. Here we use a combination of Fluctuation Solution Theory and...
Raymond D Mountain,Harold W Hatch,Vincent K Shen
Raymond D Mountain
The self-assembly of patchy trimer particles consisting of one attractive site and two repulsive sites is investigated with nonequilibrium molecular dynamics simulations in the presence of a velocity gradient, as would be produced by the ap...
The Effect of n vs. iso Isomerization on the Thermophysical Properties of Aromatic and Non-aromatic Ionic Liquids [0.03%]
n异构体化与iso异构体化对芳香族和非芳香族离子液体的热物性的影响研究
Ana S M C Rodrigues,Hugo F D Almeida,Mara G Freire et al.
Ana S M C Rodrigues et al.
This work explores the n vs. iso isomerization effects on the physicochemical properties of different families of ionic liquids (ILs) with variable aromaticity and ring size. This study comprises the experimental measurements, in a wide tem...
Surface Tensions of Ionic Liquids: Non-Regular Trend Along the Number of Cyano Groups [0.03%]
离子液体的表面张力：氰基团数量的变化规律异常
Hugo F D Almeida,Pedro J Carvalho,Kiki A Kurnia et al.
Hugo F D Almeida et al.
Ionic liquids (ILs) with cyano-functionalized anions are a set of fluids that are still poorly characterized despite their remarkably low viscosities and potential applications. Aiming at providing a comprehensive study on the influence of ...