2024-03-28T20:21:30Z
https://www.jchemlett.com/?_action=export&rf=summon&issue=16720
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
Thermodynamic Modeling and Phase Prediction for Binary System Dinitrogen Monoxide and Propane
Alireza
Bozorgian
Behrouz
Raei
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
2020
12
01
143
148
https://www.jchemlett.com/article_127038_7ba2b54e7ac2ae25a3ee93399deb379f.pdf
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
Understanding the Interaction of glycine amino acid with graphene: An Alternative Theoretical Approach Based on Density Functional Theory
maedeh
kamel
kamal
Mohammadifard
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
2020
12
01
149
154
https://www.jchemlett.com/article_122781_4934c1e10c457285fc16e4e70c7400f4.pdf
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
Effect of filler type on crystallinity of low-density polyethylene composites
Martins
Iji
Hamza
Abba
Clifford
Okpanachi
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
2020
12
01
155
159
https://www.jchemlett.com/article_127040_ae3de89d1113e603267ab80f80bdca27.pdf
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
Chemical composition of the Essential oil from Aerial parts of Achillea filipendulina Lam. From Iran
Navid
Salehi
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
2020
12
01
160
163
https://www.jchemlett.com/article_127106_9306eb130968e5cd1ba4fc0107ed2ed8.pdf
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
Adsorption behavior of mephentermine on the pristine and Si, Al, Ga- doped boron nitride nanosheets: DFT studies
Mahla
Mosavi
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. 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
2020
12
01
164
171
https://www.jchemlett.com/article_146064_31051366c1938f71e5e0bac41b9290ae.pdf
Journal of Chemistry Letters
J. Chem. Lett.
2821-0123
2821-0123
2020
1
4
A Comparative study of SCN- adsorption on the Al12N12, Al12P12, and Si and Ge -doped Al12N12 nano-cages to remove from the environment
Mahshad
Vakili
Vahideh
Bahramzadeh
Mahshid
Vakili
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
2020
12
01
172
178
https://www.jchemlett.com/article_145760_d08e90fa149beff57b613d8170874246.pdf