Molecular Dynamics Calculation on Composition B Adsorption Water
Guiyun Hang,
Wenli Yu,
Tao Wang,
Zhen Li
Issue:
Volume 4, Issue 3, June 2016
Pages:
29-35
Received:
25 May 2016
Accepted:
3 June 2016
Published:
21 June 2016
Abstract: To research the adsorption mechanism of water on composition B crystal surfaces and the effect on mechanical properties and sensitivity of explosive, the crystal model of composition B was established by Material Studio (MS). The adsorption process was simulated and the mechanical properties, adsorption energy of different crystal surfaces, trigger bond length, interaction energy of trigger bond and cohesive energy density were got and compared. The results show that the (0 1 0) crystal surface has the best adsorption capacity, the mechanical properties decrease after adsorption and it is more obvious with the increasing of adsorbed gas number, which indicates that the mechanical properties of composition B become worse. The maximum trigger bond length decreases, while the interaction energy of trigger bond and cohesive energy density increase with the increasing of gas number, thus illustrating that the sensitivity of composition B decreases.
Abstract: To research the adsorption mechanism of water on composition B crystal surfaces and the effect on mechanical properties and sensitivity of explosive, the crystal model of composition B was established by Material Studio (MS). The adsorption process was simulated and the mechanical properties, adsorption energy of different crystal surfaces, trigger...
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Cinnamoyl Derivatives from Cordia Platythyrsa and Chemiotaxonomical Value of the Cordia Genus
Bernard Dabole,
Rostanie Zeukang,
Alex de Theodore Atchade,
Turibio Tabopda,
Benoit Bargui Koubala,
Joseph Tanyi Mbafor
Issue:
Volume 4, Issue 3, June 2016
Pages:
36-40
Received:
6 June 2016
Accepted:
15 June 2016
Published:
30 June 2016
Abstract: Phytochemical investigation of the roots and stem barks of Cordia platythyrsa (Boraginaceae) had led to the isolation of two new cinnamates, the cordicinnamate A compound 1 and the cordicinnamate B compound 2 along with four known compounds. Their structures were established by spectroscopic analysis mainly FAB and TOF –MS, 1H NMR and 13C NMR, COSY, HMBC, HSQC and by comparison with literature data. The cinnamoyl derivatives were reported for the first time in the Cordia genus. The isolation and identification of cinnamoyl derivatives in cordia genus improve the chemiotaxonomy value in this genus.
Abstract: Phytochemical investigation of the roots and stem barks of Cordia platythyrsa (Boraginaceae) had led to the isolation of two new cinnamates, the cordicinnamate A compound 1 and the cordicinnamate B compound 2 along with four known compounds. Their structures were established by spectroscopic analysis mainly FAB and TOF –MS, 1H NMR and 13C NMR, COSY...
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