Ca2+/Na+ separation is a common problem in industrial applications,biological and medical fields.However,Ca2+ and Na+ ha......

Polymeric materials have a broad range of mechanical and physical properties.They have been widely used in material scie......

Sulfur hexafluoride (SF6) is an extremely severe greenhouse gas.It is an urgently important mission to find excellent ca......

Chain initiation reactions in the oxidation process of lubricant base stock molecules were studied by molecular simulati......

Our researches are based on the fact that the systems composed of polyacrylamide and montmorillonite under a kind of she......

We report a fully atomistic simulation results for gas permeation in two novel membranes constructed from polymers of in......

Coarse-grained modeling and simulation are proper computational method for mesoscopic phenomena.The biggest shortage of ......

Adsorption of biomolecules plays an important role in far range processes from biocatalysis to surface fouling.Understan......

Water confined within the nano-to microscale pores of cementitious materials plays a crucial role in damage processes af......

Biomethane route has large potential in emission reduction and energy saving.One of the key issues is the separation of ......

Calcium-Silicate-Hydrate (or C-S-H), the major binding phase in cement pastes and concretes, is a porous hydrated materi......

Metal organic frameworks show significant promise for the carbon capture and storage (CCS).The effects of pressure and t......

Hydrogen energy technologies are today a major topic of international importance for energy supply and environmental pro......

Objective Mutations in the metabolic genes contribute to the initiation and maintenance of tumors.Isocitrate dehydrogena......

Background: The binding free energy is the most important physical parameter that reveals the binding affinity of the re......

In order to study the π-π interaction in asphaltene molecular aggregates,quantum mechanical and molecular dynamics met......

Fullerene and its derivatives show promising prospects for applications in a vast array of biological systems.A key aspe......

Gellan gum is an innovated polysaccharide molecule of non-toxic,microbial,heat and acid resistance gelling material inte......

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To reveal the details and mechanisms of non-hydrocarbon gas adsorption behavior on to K-illite,the adsorption of CO2 and......

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Increasing helium (He) demand in fundamental research,medical,and industrial processes necessitates efficient He purific......

Aiming to efficiently capture the formaldehyde (HCHO) with low content in the air exceeding the standard,31,399 hydropho......

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　　Ionic liquids(ILs)have been applied to catalysis,electrochemistry,separation,and the other chemical engineering proc......

　　Fully atomistic molecular dynamics(MD)simulations are employed to study the swelling behavior of poly(methyl methacr......

　　When feeding enzymes are consumed by livestock and poultry,the stomach is the first organ to come in contact with th......

　　The resistance of feed enzymes against proteases is crucial in livestock farming.In this study,the trypsin resistanc......

　　Covalent adaptable networks (CANs) polymers possess reversible covalent crosslinks which allow them to adapt to an e......

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　　It has been of significant interest to develop rapid-acting insulin formulations that mimic the physiological meal-t......

　　In the work,antioxidants 6PPD,7PPD,and OPPD were chosen to study the factors influencing the antioxidants for the th......

　　Enterobacter sp.LY402 is a bacterium isolated from polluted soil.It can efficiently degrade polychlorinated biphenyl......

In this work,the coal samples from Hongshiwan(HSW)mining area,Ningxia,northwest of China,are characterized by using seve......

CH 的阶段行为的精确知识 < 潜水艇 class= “ a-plus-plus ” > 4 </sub>, 公司 < 潜水艇 class= “ a-plus-plus ” > 2 </sub> ......

　　我们发展了一个通用的分子动力学模拟程序包,称为GALAMOST,是GPU-accelerated large-scale molecular simulation toolkit的缩......

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CAU-1 is one of aluminum-based amine-functionalized Metal-Organic Frameworks(MOFs).Gas permeation and separation behavio......

Pore structure characterization and its effect on methane adsorption on shale kerogen are crucial to understanding the f......

Molecular dynamics simulations of liquid water were performed at 258 K and density of 1.0 g/cm3 under different strength......

By using molecular dynamics simulations based on the classical mechanic method, the dispersion behavior of gasoline dete......

用３ 种检测粒子法（Ｗｉｄｏｍ ，Ｋｕｍａｒ，ｆｇ ｓａｍｐｌｉｎｇ） 对Ｌ－Ｊ流体临界温度以上的数十个状态点的化学势进行了模拟计算。结果表明，这几种方法与由Ｌ－ Ｊ流体状态方程得出的值......

探讨了将计算机分子模拟技术应用于润滑油抗氧剂设计领域的方法和途径；利用计算机分子模拟技术考察了酚型抗氧剂的抗氧性能与分子的......