A molecular model for catalytic reforming was built. On the basis of the simulation model, a process optimization was performed for feed temperature and pressure under constraints such as benzene content, aromatic content, and RON (Research Octane Number) limitations. High RON was contrasted to low...
We recorded X-ray diffraction patterns from n -octane, n -octanol, and fully hydrated n -octanol. These patterns were analyzed using a modified version of the Percus-Yevick hard-sphere theory for liquids. A model is presented for the molecular organization of n -octanol that accurately ...
Write the molecular model, structural formula, electron dot formula for the following: (a) {eq}\displaystyle \rm N_2 {/eq} (b) {eq}\displaystyle \rm C_2H_2 {/eq} Representations of Substances: A molecular model is a model that shows a substance as ato...
The properties of bicyclo (2.2.2) octane (BCO) are investigated using constant pressure molecular dynamics calculations and various intermolecular potentials based upon atom-atom or site-site interactions. Starting from an assumed low temperature trigonal structure, isobaric heating at low pressures ...
The numerical and graphical comparative analysis of the considered molecular descriptors are also performed. The obtained results depict that ReZG3(G) achieved higher values than other classical Zagreb indices, which may have better correlation with the thirteen physicochemical characteristics of octane ...
In the molecular model shown above each atom (element) is represented by a sphere of different color. Try answering each of the following questions on a separate sheet of paper. Some of the questions allow you to check your answer online. Be sure to click the submit button after you type...
Generally, hydrocarbon derivatives oflow molecular weight, e.g., methane, ethane, and propane, are gases; those of intermediate molecular weight, e.g.,hexane, heptane, and octane, are liquids; and those of high molecular weight, e.g., eicosane (C20H42) andpolyethylene, are solids. Paraffi...
Molecular simulation of zeolite flexibility We present a transferable force field able to model the structure of zeolites when different cation types are considered. Based on simple functional forms ... M Jeffroy,C Nieto-Draghi,A Boutin - 《Molecular Simulation》 被引量: 6发表: 2014年 Outer-mem...
Senne M, Trendelkamp-Schroer B, Mey ASJS, Schutte C, Noe F (2012) EMMA: a software package for Markov model building and analysis. J Chem Theory Comput 8:2223–2238 CAS Google Scholar Mackerell AD, Feig M, Brooks CL (2004) Extending the treatment of backbone energetics in protein fo...
Even though most of the clusters reported so far contain 3–13 metal atoms, also nanometric hydride MCCs have been characterized. For instance, Dahl et al. reported the very large [H12Pd28(PtPMe3)(PtPPh3)12(CO)27], which has been described as a hydrogen storage model for Pd metal [29...