排序方式: 共有77条查询结果,搜索用时 15 毫秒
1.
Ali Morsali Elaheh K. Goharshadi G. Ali Mansoori Mohsen Abbaspour 《Chemical physics》2005,310(1-3):11-15
A simple and accurate expression for radial distribution function (RDF) of the Lennard-Jones fluid is presented. The expression explicitly states the RDF as a continuous function of reduced interparticle distance, temperature, and density. It satisfies the limiting conditions of zero density and infinite distance imposed by statistical thermodynamics. The distance dependence of this expression is expressed by an equation which contains 11 adjustable parameters. These parameters are fitted to 353 RDF data, obtained by molecular dynamics calculations, and then expressed as functions of reduced distance, temperature and density. This expression, having a total of 65 constants, reproduces the RDF data with an average root-mean-squared deviation of 0.0152 for the range of state variables of 0.5 T* 5.1 and 0.35 ρ* 1.1 (T*=kT/ε and ρ* = ρσ3 are reduced temperature and density, respectively). The expression predicts the pressure and the internal energy of the Lennard-Jones fluid with an uncertainty that is comparable to that obtained directly from the molecular dynamics simulations. 相似文献
2.
Nader Mansoori Oghaz Behzad Haghighi Mohammad Mehdi Alavianmehr Ebrahim Ghiamati 《Journal of solution chemistry》2013,42(3):544-554
A robust and efficient procedure is presented for calculating the solubility parameter. An analytical equation for internal pressure is proposed. Through a simple relation reported by Verdier and Andersen (fluid phase equilibrium 231: 125–137, 2005), one can easily find the solubility parameter via our analytical equation for the internal pressure. Also, the radial distribution function (RDF) of a Lennard–Jones LJ (12, 6) fluid, proposed by Xu and Hu (fluid phase equilibrium 30: 221–228, 1986), has been employed to calculate the internal pressure of normal alkanes from methane to decane. Their solubility parameters were evaluated according to the calculated values of the internal pressure. A comparison between the experimental and the estimated values demonstrated a very good agreement between them. 相似文献
3.
Sajedi Mohammad Mansoori Yagoub Nuri Ayat Fekri Somayeh Esquivel Dolores Navarro M Angeles 《Catalysis Surveys from Asia》2022,26(3):193-210
Catalysis Surveys from Asia - 2-(2-Pyridyl)benzimidazole (PyBzIm) was supported onto magnetic mesoporous silica, Fe3O4@SiO2@SBA-15 via the click chemistry. The supported ligand was treated with... 相似文献
4.
Tanoori Betsabeh Zolghadri Jahromi Mansoor Mansoori Eghbal G. 《Journal of computer-aided molecular design》2021,35(8):883-900
Journal of Computer-Aided Molecular Design - In the field of drug–target interactions prediction, the majority of approaches formulated the problem as a simple binary classification task.... 相似文献
5.
6.
Neshat Askarzadeh Masoumeh Haghbin Nazarpak Korosh Mansoori Mehdi Farokhi Mahdi Gholami Javad Mohammadi Fatemeh Mottaghitalab 《Macromolecular bioscience》2020,20(9)
Herein, a bilayer cylindrical conduit (P‐CA) is presented consisting of electrospun polycaprolactone (PCL) nanofibers and sodium alginate hydrogel covalently cross‐linked with N,N′‐disuccinimidyl carbonate (DSC). The bilayer P‐CA conduit is developed by combining the electrospinning and outer–inner layer methods. Using DSC, as a covalent crosslinker, increases the degradation time of the sodium alginate hydrogel up to 2 months. The swelling ratio of the hydrogel is also 503% during the first 8 h. The DSC cross‐linked sodium alginate in the inner layer of the conduit promotes the adhesion and proliferation of nerve cells, while the electrospun PCL nanofibers in the outer layer provide maximum tensile strength of the conduit during surgery. P‐CA conduit promotes the migration of Schwann cells along the axon in a rat model based on functional and histological evidences. In conclusion, P‐CA conduit will be a promising construct for repairing sciatic nerves in a rat model. 相似文献
7.
Mansoori Arsalan Zahednezhad Fahimeh Bavili Tabrizi Ahad Shahbazi Mojarrad Javid 《Journal of the Iranian Chemical Society》2020,17(1):89-101
Journal of the Iranian Chemical Society - In the present study, we aimed to optimize the synthesis stages of S-pregabalin ((S)-3-(aminomethyl)-5-methylhexanoic acid), a well-known anticonvulsant... 相似文献
8.
Heat transfer in two-phase flow boiling of a dilute mixture of TiO2 nanoparticles in R141b base fluid in a smooth tube is investigated experimentally. Examining the obtained results reveals that enhancement of the convective heat transfer coefficient for the particle volume fractions of 0.01% and 0.03% in comparison with pure R141b is more pronounced for a higher volume fraction. The measured data also show that at higher vapor qualities, the improvement in heat transfer coefficient is greater. Moreover, the heat transfer coefficient decreases substantially with mass flux while an increase in saturation temperature leads to an improvement in this coefficient. 相似文献
9.
Amin Mansoori Sohrab Effati Mohammad Eshaghnezhad 《Fuzzy Optimization and Decision Making》2018,17(1):75-101
In this paper, a representation of a recurrent neural network to solve quadratic programming problems with fuzzy parameters (FQP) is given. The motivation of the paper is to design a new effective one-layer structure neural network model for solving the FQP. As far as we know, there is not a study for the neural network on the FQP. Here, we change the FQP to a bi-objective problem. Furthermore, the bi-objective problem is reduced to a weighting problem and then the Lagrangian dual is constructed. In addition, we consider a neural network model to solve the FQP. Finally, some illustrative examples are given to show the effectiveness of our proposed approach. 相似文献
10.
Novel polyimides obtained from a new aromatic diamine (BAPO) containing pyridine and 1,3,4‐oxadiazole moieties for removal of Co(II) and Ni(II) ions 下载免费PDF全文
Novel, thermally stable polyimides (PIs) containing a 1,3,4‐oxadiazole and pyridine moieties based on a new aromatic diamine 2,5‐bis‐(aminopyridine‐2‐yl)‐1,3,4‐oxadiazole, BAPO, were synthesized. The prepared polymers were soluble in dimethysulfoxide (DMSO) and concentrated sulfuric acid at room temperature as well as in polar and aprotic solvents, such as, N‐methylpyrrolidone (NMP) and N,N‐dimethylacetamide (DMAc) at elevated temperature. Thermal behaviors of the PIs were studied by thermogravimetric analysis/dynamic thermal analysis (TGA‐DTA) and differential scanning calorimetry (DSC). The inherent viscosities of the PI solutions were in the range of 0.38–0.61 dl/g (in DMSO with a concentration of 0.125 g/dl at 25 ± 0.5°C). The removal of Co(II) and Ni(II) ions from aqueous solutions was performed using polymer 6, which was obtained from BAPO and 3,3′,4,4′‐benzophenonetetracarboxylic dianhydride (BTDA). The maximum adsorption capacity was observed for Co(II) ion at pH = 7.0 (110.4 mg g?1, 1.87 mmol g?1). Copyright © 2015 John Wiley & Sons, Ltd. 相似文献