Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
Thermodynamic Modeling and Phase Prediction for Binary System Dinitrogen Monoxide and Propane
143
148
EN
Alireza
Bozorgian
0000-0002-2454-5027
Department of Chemical engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
alireza.bozorgian@iau.ac.ir
Behrouz
Raei
Department of Chemical Engineering, Mahshahr Branch, Islamic Azad University, Mahshahr, Iran
b.raei@mhriau.ac.ir
10.22034/jchemlett.2021.271117.1015
One of the important activities in chemical engineering is designing and simulating different processes in order to optimize the unit economically and operationally. Thermodynamic and transmissivity properties of fluid in this process are required to be available carefully. In this article, thermodynamic equations operation in PR, SRK, LKP, UNIQUAC in expecting thermodynamic properties and phase operation of binary system of Dinitrogen monoxide and Propane have been studied in order to select the best equations of state (EOS) for simulation. According to the results it is obvious that equation of state PR in expecting Bubble point ( P ) have mean absolute error equals to 4.98 and mean absolute error in specifying the value of mole fraction of Dinitrogen monoxide in steam phase ( Y1 ) equals to 0.002338 . It is the minimum error among other models. As a result, alternatively PR, UNIQUAC equations are the best and the weakest models for expecting phase operation and simulating binary system of Dinitrogen monoxide and propane (among considered equations).
Modeling,phase,Thermodynamic,Dinitrogen monoxide
https://www.jchemlett.com/article_127038.html
https://www.jchemlett.com/article_127038_7ba2b54e7ac2ae25a3ee93399deb379f.pdf
Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory
149
154
EN
maedeh
kamel
0000-0001-6246-2954
Department of Chemistry, Payame Noor University, PB BOX 19395-4697 Tehran, Iran
kamel.chemist@gmail.com
kamal
Mohammadifard
Department of chemical engineering, Ferdowsi University of Mashhad, Mashhad, Iran
ka_mfcheng@yahoo.com
10.22034/jchemlett.2021.266846.1014
The present work utilizes density functional theory (DFT) calculations to investigate the interaction of glycine amino acid with graphene. Quantum chemical calculations by DFT provide detailed geometrical parameters, electronic properties and the adsorption energies for the graphene and three different amino acid configurations on the graphene. DFT calculations confirmed the energetic stability of the optimized geometries and revealed that amino acid molecule adsorbed on the graphene through weak van der Waals (vdW) interaction, which means that the adsorption is physisorption process. The results of the theoretical investigations show that the adsorption of the amino acid molecule on the graphene surface results in a decrease the chemical potential (µ). Thus, the reactivity and electrical conductivity increase upon the adsorption process.
Density functional theory,Glycine Amino Acid,Graphene nano-sheet,chemical reactivity
https://www.jchemlett.com/article_122781.html
https://www.jchemlett.com/article_122781_4934c1e10c457285fc16e4e70c7400f4.pdf
Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
Effect of filler type on crystallinity of low-density polyethylene composites
155
159
EN
Martins
Iji
Department of Chemistry, Abubakar Tafawa Balewa University, Bauchi.
miji@atbu.edu.ng
Hamza
Abba
Department of Chemistry, Faculty of Physical Science, Ahmadu Bello University, Zaria, Kaduna State, Nigeria.
habba@abu.edu.ng
Clifford
Okpanachi
Department of Pure and Industrial Chemistry, Faculty of Natural Sciences, Kogi State University, Anyigba, Kogi State, Nigeria.
cliffordokpanachi@gmail.com
10.22034/jchemlett.2021.271721.1018
In this study, crystallinity was investigated for Low-Density Polyethylene composites of bagasse and sweet potato peel (SPP) compounded with an internal mixer as compared to the pure low-density polyethylene that acted as the control sample. This investigation was carried out for total filler content of 30% by weight of the composites for three types of composites being; bagasse-filled, SPP-filled and hybrid composites of Low-Density Polyethylene filled with both bagasse and SPP. XRD analysis showed a decrease in the degree of crystallinity of the composites as compared to the pure Low-Density Polyethylene. This is a general trend with composites where the introduction of fillers brings about a reduction in the crystallinity of polymer materials. The bagasse composite, sweet potato peel composite and the hybrid composites had degrees of crystallinity of 33.25%, 33.15% and 34.15% respectively, as against that of the pure LDPE which was 36.41%.
Composites,Crystallinity,XRD,polyethylene
https://www.jchemlett.com/article_127040.html
https://www.jchemlett.com/article_127040_ae3de89d1113e603267ab80f80bdca27.pdf
Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
Chemical composition of the Essential oil from Aerial parts of Achillea filipendulina Lam. From Iran
160
163
EN
Navid
Salehi
Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran
shimiradin95@chmail.ir
10.22034/jchemlett.2021.271773.1019
The hydrodistillation volatiles separated from flowers, leaves an steams of Achillea filipendula Lam, a growing wild plant collected in the kurdistan province of Iran were investigated. the essential oil of the plant were. The hydrodistillation Volatiles Component Separated From Flowers, Leaves and stems of Achilla Filipendula Lam. Were analyzed by GC and GC/MS. The main Components in the flower Oil were Alpha-terpineol(11.2%) chrySanthenyl acetate(10.6%) gamma–terpinene(8.6%).The main components in the leaves oil were 1,8 – Cineole (30%) chrysanthenyl acetate (18.7%) and Bornyl acetate(14%). The main constituents in the stem oil were Borneol (18%), 1,8- cineole (14.4%) Chrysathenyl acetate (12.4%) and Bornyl acetate (11.3%).
Essential oil,Achillea filipendula,chrysanthenyl acetate
https://www.jchemlett.com/article_127106.html
https://www.jchemlett.com/article_127106_9306eb130968e5cd1ba4fc0107ed2ed8.pdf
Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
Adsorption behavior of mephentermine on the pristine and Si, Al, Ga- doped boron nitride nanosheets: DFT studies
164
171
EN
Mahla
Mosavi
Payame Noor University
mahla.chemistry2014@gmail.com
10.22034/jchemlett.2022.330189.1057
In this research, the adsorption behavior of pristine, Si- and Al- and Ga-doped boron nitride nano sheet are investigated toward mephentermine using density functional theory (DFT) calculations. Total energies, geometry optimizations were obtained and density of state (DOS) analysis was performed at B3LYP level of theory with the 6-31G* basis set. The adsorption energy (Ead) between mephentermine and the pristine, Si- and Al- and Ga doped BNN is changed in the following order: Ga-Complex-N> Al-Complex-N>Si-Complex-N>complex-N. <br /><br />The Ead of the BNN-mephentermine complex is -2.09 kcal/mol, which is low and shows that the adsorption is weak physicaly. The Ead of the Al-doped BNN-mephentermine complex is -34.06 kcal/mol, ΔEg = -1.37%, indicating a low sensitivity of the Al-doped boron nitride nanosheet to the adsorption of mephentermine and is not suitable for sensing. As mentioned, due to the adsorption energy of −34.06 kcal/mol and the rather long recovery time, a strong interaction is not suitable for a sensor. A system with high adsorption energy can be a sensor at high temperatures, because at high temperatures the recovery time is reduced. The Ead of the Ga-doped BNN-mephentermine complex is -46.46 kcal/mol, ΔEg = -6.39%, indicating a low sensitivity of the Ga-doped boron nitride nanosheet to the adsorption of mephentermine. the adsorption energy of -46.46 kcal/mol is not suitable and indicates a long recovery time, As a result, it helps to decompose this compound and remove this compound.
Adsorption,boron nitrid,mephentermine,DFT calculation,optimization
https://www.jchemlett.com/article_146064.html
https://www.jchemlett.com/article_146064_31051366c1938f71e5e0bac41b9290ae.pdf
Eurasian Science Society (ESS)
Journal of Chemistry Letters
2821-0123
2717-1892
1
4
2020
12
01
A Comparative study of SCN- adsorption on the Al12N12, Al12P12, and Si and Ge -doped Al12N12 nano-cages to remove from the environment
172
178
EN
Mahshad
Vakili
Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran
mahshad66vakili@gmail.com
Vahideh
Bahramzadeh
Department of Chemistry, Payame Noor University, Tehran, Iran
Mahshid
Vakili
Young Researchers and Elite club, Miyaneh Branch, Islamic Azad University, Miyaneh, Iran
10.22034/jchemlett.2022.329629.1052
The geometry, electronic structure, and catalytic properties of Al12N12 and Al12P12 nano-cages are investigated by density functional theory calculations. The results express that toxic gas SCN−adsorption upon the Al atom of Al12N12 is stronger than that of isolated Al12P12 nano-cage. The adsorption value is about −189.67 kJ mol−1, which is reason via the chemisorptions of SCN anion. The binding energies of SCN− from its N head adsorbed on the Si and Ge Al11N12 nano-cages are computed to be -439.69 and -397.53 kJ mol−1 . The computed density of states (DOS) indicates that a notable orbital hybridization take place between adsorption of SCN- upon the Al12P12 and Al12N12 nano-cage in adsorption process. The Eg in Al12P12 and Al12N12 nano-cages are significantly reduced to 4.03 and 3.17 eV, respectively. The SCN− adsorbed towards the Si and Ge-doped Al11N12 nano-cages reveal that the Eg values are obviously increased to 2.33 and 2.97 eV, respectively, during the adsorption processes. . the largest charges transferred from 0.61 and 0.63 electrons take place for the adsorption of SCN− on the Si and Ge-doped Al11N12 nano-cages, respectively. Finally, the Al12N12 nano-cage can be used to design as useful sensor for nanodevice applications. Hence, we concluded that the Si-doped Al11 N12 nano-cage can be served as a reliable material for SCN− adsorption.
SCN−,Al12N12,Al12P12 nano-cages,density functional theory calculations,doped
https://www.jchemlett.com/article_145760.html
https://www.jchemlett.com/article_145760_d08e90fa149beff57b613d8170874246.pdf