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Wyświetlanie 1-15 z 29
Tytuł:
Zinc ion adsorption on carbon nanotubes in an aqueous solution
Autorzy:
Ansari, A.
Mehrabian, M. A.
Hashemipour, H.
Powiązania:
https://bibliotekanauki.pl/articles/779155.pdf
Data publikacji:
2012
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
adsorption
molecular dynamics simulation
heavy metals
electrostatic force
interaction energy
functional groups
Opis:
The literature devoted to numerical investigation of adsorption of heavy metal ions on carbon nanotubes is scarce. In this paper molecular dynamics is used to simulate the adsorption process and to investigate the effect of the infl uencing parameters on the rate of adsorption. The predictions of the molecular dynamics simulation show that the adsorption process is improved with increasing the temperature, pH of solution, the mass of nanotubes, and surface modifi cation of CNT using hydroxyl and carboxyl functional groups. The results predicted by the model are compared with the experimental results available in the literature; the close agreement validates the accuracy of the predictions. This study reveals that the water layers around the carbon nanotubes and the interaction energies play important roles in the adsorption process. The study also shows that electrostatic force controls the attraction of zinc ions on the nanotube sidewall.
Źródło:
Polish Journal of Chemical Technology; 2012, 14, 3; 29-37
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Water film structure during rupture as revealed by MDS image analysis
Autorzy:
Truong, N. T.
Dang, L. X.
Lin, C.-L.
Wang, X.
Miller, J. D.
Powiązania:
https://bibliotekanauki.pl/articles/110251.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
image processing
molecular dynamics simulation
film stability
molecular porosity
Opis:
The structure of thin water films during the rupture process was investigated by a new approach, which combines molecular dynamics simulation (MDS) with image processing analysis. The analysis procedure was developed to convert MDS trajectories to readable 3D images. The water films were studied at different thicknesses by MDS to determine the critical thickness at which the film ruptures. The potential energy of each specific film thickness during the simulation time was analyzed, and the results showed that the potential energy of stable films remained unchanged while the potential energy kept decreasing for films which ruptured during the simulation time. By applying the new procedure, the molecular porosity, which is defined as the void fraction between the volume of molecular pores in the water film and the total volume of the water film, was calculated. The results of molecular porosity for different film thicknesses during the simulation time suggested a critical molecular porosity as 49%. In other words, stable films have a molecular porosity of less than 49%. If a water film has a molecular porosity greater than 49%, rupture occurs during the simulation.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 4; 1060-1069
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Thermal Expansion of Explosive Molecular Crystals: Anisotropy and Molecular Stacking
Autorzy:
Qian, W.
Zhang, C.
Xiong, Y.
Zong, H.
Zhang, W.
Shu, Y.
Powiązania:
https://bibliotekanauki.pl/articles/358262.pdf
Data publikacji:
2014
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Przemysłu Organicznego
Tematy:
energetic material
anisotropic thermal expansion
molecular stacking
molecular dynamics simulation
density functional theory method
Opis:
Molecular dynamics simulations of three typical explosive crystals, octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), 1,1-diamino-2,2- dinitroethene (FOX-7) and 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), were carried out under NPT ensemble and selected force field. The equilibrium structures at elevated temperatures were obtained, which show that the stacking behaviour of the molecules does not change with temperature. The coefficient of thermal expansion (CTE) values were calculated by linear fitting methods, and the results show that the CTE values are close to the experimental results and are anisotropic. The total energies of the cells expanding along each single crystallographic axis were calculated by the periodic density functional theory method, indicating that the energy change rates are anisotropic, and correlation equations of the energy change vs. CTE values were established. The essence of the anisotropy of the explosive crystal’s thermal expansion was compared and elucidated.
Źródło:
Central European Journal of Energetic Materials; 2014, 11, 1; 59-81
1733-7178
Pojawia się w:
Central European Journal of Energetic Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Oxygen Reduction Activity of Nitrogen-doped Graphene
Autorzy:
Jian-feng, Liu
Ge, Sun
Ting, Wang
Kai, Ning
Bin-xia, Yuan
Wei-guo, Pan
Powiązania:
https://bibliotekanauki.pl/articles/2174819.pdf
Data publikacji:
2022
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
Nitrogen Doping
Graphene
Oxygen Reduction Activity
Molecular Simulation
Opis:
Graphite nitrogen, pyridine nitrogen and pyrrole nitrogen are the main nitrogen types in nitrogen-doped graphene materials. In order to investigate the mechanism of the oxygen reduction activity of nitrogen-doped graphene, several models of nitrogen-doped graphene with different nitrogen contents and different nitrogen types are developed. The nitrogen content is varied from 1.3 at% to 7.8 at%, and the adsorption energy is calculated according to the established models, then the band gaps are analyzed through the optimization results, so as to compare the mag-nitude of the conductivity. Finally, the oxygen reduction activity of graphite nitrogen-doped graphene (GNG) is found to be better than pyridine nitrogen-doped graphene (PDNG) and pyrrole nitrogen-doped graphene (PLNG) when the nitrogen content is lower than 2.6 at%, and the oxygen reduction activity of PDNG is the best when the nitrogen content was higher than 2.6 at%.
Źródło:
Polish Journal of Chemical Technology; 2022, 24, 3; 29--34
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The interaction of poly(L-lactic acid) and the nucleating agent N,N-bis(benzoyl) suberic acid dihydrazide
Interakcje między poli(kwasem L-mlekowym) a czynnikiem zarodkującym —N,N-bis(benzoilo)dihydrazydem kwasu suberynowego
Autorzy:
Cai, Y.-H.
Zhao, L.-S.
Powiązania:
https://bibliotekanauki.pl/articles/947457.pdf
Data publikacji:
2015
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Chemii Przemysłowej
Tematy:
poly(L-lactic acid)
nucleating agent
crystallization
nucleation mechanism
molecular dynamics simulation
poli(kwas L-mlekowy)
czynnik zarodkujący
krystalizacja
mechanizm zarodkowania
symulacja metodą dynamiki molekularnej
Opis:
Since N,N'-bis(benzoyl) suberic acid dihydrazide [NA(S)] acts as a powerful nucleating agent for poly(L-lactic acid) (PLLA), it is necessary to study the nucleation mechanism of NA(S) in the crystallization of PLLA. The interaction between PLLA and NA(S) was investigated by Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA) and temperature-dependent Raman spectroscopy. The results from FT-IR and temperature-dependent Raman spectroscopy showed that a hydrogen bond between the C=O of PLLA and the N-H of NA(S) was formed. The TGA also indicated the existence of an intense interaction between PLLA and NA(S), resulting in the potent nucleation ability of NA(S) for PLLA. Molecular dynamics simulations (MDS) were employed to simulate the interaction of PLLA on the NA(S) surface. The simulation results further confirmed the hydrogen bond between PLLA and NA(S). The MDS study also analyzed the interaction energy between PLLA and NA(S). The MDS results can be used to select the proper nucleating agents and design novel organic nucleating agents.
Zbadano mechanizm zarodkowania przy użyciu N,N'-bis(benzoilo)dihydrazydu kwasu suberynowego [NA(S)] w procesie krystalizacji poli(kwasu L-mlekowego) (PLLA). Interakcje między cząsteczkami PLLA i NA(S) oceniano na podstawie spektroskopii w podczerwieni z transformacją Fouriera, analizy termograwimetrycznej oraz widm Ramana, rejestrowanych w różnej temperaturze. Stwierdzono, że pomiędzy tlenem z grupy C=O w łańcuchu PLLA a wodorem z grupy N-H obecnej w NA(S) tworzą się wiązania wodorowe. Analiza TGA wykazała, że ww. intensywne interakcje są wynikiem dużej zdolności NA(S) do zarodkowania krystalizacji PLLA. Do zbadania oddziaływań na powierzchni NA(S) zastosowano także symulacje metodą dynamiki molekularnej (MDS), które potwierdziły występowanie wiązań wodorowych PLLA/NA(S). Metodą MDS określono też energię interakcji (technika MDS może być wykorzystana przy wyborze środka zarodkującego odpowiedniego dla danego układu).
Źródło:
Polimery; 2015, 60, 11-12; 693-699
0032-2725
Pojawia się w:
Polimery
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The effect of the Glu342Lys mutation in α1-antitrypsin on its structure, studied by molecular modelling methods.
Autorzy:
Jezierski, Grzegorz
Pasenkiewicz-Gierula, Marta
Powiązania:
https://bibliotekanauki.pl/articles/1044164.pdf
Data publikacji:
2001
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
serpins
protein structure
energy minimisation
molecular dynamics simulation
Opis:
The structure of native α1-antitrypsin, the most abundant protease inhibitor in human plasma, is characterised primarily by a reactive loop containing the centre of proteinase inhibition, and a β-sheet composed of five strands. Mobility of the reactive loop is confined as a result of electrostatic interactions between side chains of Glu342 and Lys290, both located at the junction of the reactive loop and the β structure. The most common mutation in the protein, resulting in its inactivation, is Glu342→Lys, named the Z mutation. The main goal of this work was to investigate the influence of the Z mutation on the structure of α1-antitrypsin. Commonly used molecular modelling methods have been applied in a comparative study of two protein models: the wild type and the Z mutant. The results indicate that the Z mutation introduces local instabilities in the region of the reactive loop. Moreover, even parts of the protein located far apart from the mutation region are affected. The Z mutation causes a relative change in the total energy of about 3%. Relatively small root mean square differences between the optimised structures of the wild type and the Z mutant, together with detailed analysis of 'conformational searching' process, lead to the hypothesis that the Z mutation principally induces a change in the dynamics of α1-antitrypsin.
Źródło:
Acta Biochimica Polonica; 2001, 48, 1; 65-75
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The cavitation nuclei transient characteristics of Lennard-Jones fluid in cavitation inception
Autorzy:
Fu, Q.
Zhang, B.
Zhao, Y.
Zhu, R.
Liu, G.
Li, M.
Powiązania:
https://bibliotekanauki.pl/articles/259255.pdf
Data publikacji:
2018
Wydawca:
Politechnika Gdańska. Wydział Inżynierii Mechanicznej i Okrętownictwa
Tematy:
cavitation nuclei
molecular dynamics simulation
Lennard-Jones fluid
cavitation inception
nucleation
Opis:
In the field of ocean engineering, cavitation is widespread, for the study of cavitation nuclei transient characteristics in cavitation inception, we applied theoretical analysis and molecular dynamics (MD) simulation to study Lennard-Jones (L-J) fluid with different initial cavitation nuclei under the NVT-constant ensemble in this manuscript. The results showed that in cavitation inception, due to the decrease of liquid local pressure, the liquid molecules would enter the cavitation nuclei, which contributed to the growth of cavitation nuclei. By using molecular potential energy, it was found that the molecular potential energy was higher in cavitation nuclei part, while the liquid molecular potential energy changes greatly at the beginning of the cavitation nuclei growth. The density of the liquid and the surface layer changes more obvious, but density of vapor in the bubble changes inconspicuously. With the growth of cavitation nuclei, the RDF peak intensity increased, the peak width narrowed and the first valley moved inner. When cavitation nuclei initial size reduced, the peak intensity reduced, the corresponding rbin increased. With the decrease of the initial cavitation nuclei, the system pressure and total energy achieved a balance longer, and correspondingly, they were smaller. In addition, at the beginning of the cavitation nuclei growth, the total energy and system pressure changed greatly.
Źródło:
Polish Maritime Research; 2018, S 2; 75-84
1233-2585
Pojawia się w:
Polish Maritime Research
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Synthesis, characterization and molecular dynamics simulation of dendronized poly(3,5-diphthalimidoalkylphenyl methacrylate)s
Synteza, charakterystyka i symulacje metodą dynamiki molekularnej dendrymerycznych poli(metakrylanów 3,5-diftalimidoalkilofenylu)
Autorzy:
Alvarado, N.
Alegría, L.
Sandoval, C.
Gargallo, L.
Leiva, A.
Radic, D.
Powiązania:
https://bibliotekanauki.pl/articles/946840.pdf
Data publikacji:
2016
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Chemii Przemysłowej
Tematy:
poly(phtalimidoalkyl methacrylate)
dendronized polymers
spacer groups
molecular dynamics simulation
radius of gyration
end-to-end distance
poli(metakrylan ftalimidoalkylu)
polimery dendrymeryczne
grupy dystansujące
symulacja metodą dynamiki molekularnej
promień bezwładności
odległość między końcami łańcucha
Opis:
Dendronized methacrylates containing 3,5-diphthalimidoalkylphenyl moieties (with ethyl, propyl or butyl spacer groups) were synthesized. These monomers were then polymerized using radical polymerization. Monomers and polymers were characterized using Fourier transform infrared spectroscopy (FT-IR) and nuclear magnetic resonance methods (1H NMR and 13C NMR). Molecular weight was estimated by multi-angle static light scattering (MALS). Molecular dynamics simulation was performed to evaluate the conformational radius of gyration (Rg) and the end-to-end distance (ree). Different spatial arrangements depending on the length of the spacer group are observed.
Zsyntezowano dendrymeryczne metakrylany zawierające ugrupowania 3,5-diftalimidoalkilofenylowe (z etylowymi, propylowymi lub butylowymi grupami dystansującymi), a następnie monomery te poddano polimeryzacji rodnikowej. Do określenia struktury wyjściowych monomerów oraz otrzymanych polimerów zastosowano spektroskopię w podczerwieni z transformacją Fouriera (FT-IR) i metody magnetycznego rezonansu jądrowego (1H NMR i 13C NMR). Oznaczono również masę cząsteczkową polimerów metodą wielokątowego rozpraszania światła (MALS). Symulacje metodą dynamiki molekularnej pozwoliły na wyznaczenie konformacyjnych promieni bezwładności (Rg), a także odległości między końcami łańcucha (ree). Zaobserwowano różne układy przestrzenne, których rodzaj zależał od wielkości grupy dystansującej.
Źródło:
Polimery; 2016, 61, 1; 10-15
0032-2725
Pojawia się w:
Polimery
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Selective flotation of siderite and quartz from a carbonate-containing refractory iron ore using a novel amino-acid-based collector
Autorzy:
Gu, X.
Zhu, Y.
Li, Y.
Han, Y.
Powiązania:
https://bibliotekanauki.pl/articles/110222.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
flotation
quartz
hematite
siderite
refractory iron ores
molecular simulation
Opis:
A novel and highly-efficient amino-acid-based collector, α-ethylenediamine lauric acid (α-EDA-LA), was studied to selectively beneficiate carbonate-containing refractory hematite ores. Single mineral and synthetic mixture flotation tests were carried out to investigate its floating performance. Zeta potential, fourier transform infrared spectroscopy (FTIR) and Density Functional Theory-based molecular simulation were used to identify the adsorption mechanism. The flotation results showed that quartz could be collected effectively at pH 11.0-12.0 in the reverse flotation. For siderite, the recovery peaked at 83.4% at pH 8.0, where siderite presented different floatability from magnetite and hematite. Exploiting such difference, the separation of siderite could be achieved. Zeta-potential measurements showed that α-EDA-LA adsorption on the surfaces of siderite and quartz decreased the corresponding zeta potentials at pH of 8.0-10.0 and 8.0-12.0, respectively. This means the adsorption overcome the electrostatic repulsion between α-EDA-LA and the mineral surfaces. The molecular simulation indicated that no chemisorption took place between α-EDA-LA and quartz. FTIR analysis suggested that α-EDA-LA was adsorbed on quartz via hydrogen bonding. The adsorption of α-EDA-LA on siderite surface was dominated by chemisorption, while further enhanced by hydrogen bonding. This study filled the gap in the research on siderite flotation reagents and its adsorption mechanism.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 3; 803-813
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Quantifying the spreading factor to compare the wetting properties of minerals at molecular level – case study: sphalerite surface
Autorzy:
Mohseni, M.
Abdollahy, M.
Poursalehi, R.
Khalesi, M. R.
Powiązania:
https://bibliotekanauki.pl/articles/109377.pdf
Data publikacji:
2018
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
wettability
contact angle
molecular simulation
sphalerite
spreading factor
Opis:
Spreading of water droplet on sphalerite surface was quantified at molecular level and was utilized for comparison of the wetting properties of sphalerite protonated and hydroxylated surfaces. Molecular dynamic simulations were used to characterize the wetting of sphalerite (110) plane. Experimental contact angles of water droplet on sphalerite surfaces were measured and the results were compared with simulated contact angles to ensure that the simulations are accurate enough for calculation of spreading factors. Shape descriptors such as perimeter, area, Feret’s diameters and circularity were used to characterize the shape of droplet-sphalerite interface at molecular level. Using the shape descriptors, different spreading factors were defined and calculated spreading factors were correlated with simulated contact angle. It was shown that spreading factors which were defined as the volume of water droplet divided by the area and Feret’s diameters, with correlation coefficient of 0.98 and 0.97, can be used as accurate tools for wetting comparison of functionalized sphalerite surface at molecular scale. Proposed approach also can be used for investigations on the effect of surface chemical and physical anisotropies on preferred wetting in specific direction at molecular scales.
Źródło:
Physicochemical Problems of Mineral Processing; 2018, 54, 3; 646-656
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Prediction of the Durability of Composite Soft Ballistic Inserts
Prognozowanie trwałości kompozytowych miękkich wkładów balistycznych
Autorzy:
Fejdyś, M
Cichecka, M
Landwijt, M
Struszczyk, M
Powiązania:
https://bibliotekanauki.pl/articles/232131.pdf
Data publikacji:
2014
Wydawca:
Sieć Badawcza Łukasiewicz - Instytut Biopolimerów i Włókien Chemicznych
Tematy:
simulation of use
accelerated ageing
ballistic protection
bullet-proof vests
fragment-proof vests
ultra-high molecular weight polyethylene
crystallinity
symulacja użytkowania
przyspieszone starzenie
ochrona balistyczna
kamizelki kuloodporne
polietylen o bardzo wysokiej masie cząsteczkowej
krystaliczność
miękkie wkłady balistyczne
Opis:
The main goal of this research was to develop a method of predicting the durability of soft ballistic inserts made of a high-strength composite based on polyethylene ultra-high molecular weight (UHMWPE) fibres. The research presents a program of tests on the simulated use of composite ballistic inserts elaborated in order to predict the durability as well as changes in the ballistic, physical and mechanical properties occurring due to conditions of use. The research program took the following three procedures of the aging simulation of the ballistic inserts into account: procedure 1 – applying a mechanical load to the insert; procedure 2 – applying a mechanical load along with a temperature cycle to the insert; procedure 3 – applying a mechanical load, temperature cycle and liquid solution simulating human perspiration to the insert. The procedures were verified experimentally by examining inserts made out of soft composite polyethylene Dyneema® SB 21. Also verification by means of the Snedecor’s F-test was carried out. It was shown that the effect of mechanical loading, temperature cycling, and the solution simulating human perspiration influences the progress of degradation of the polyethylene material. The research work included testing new ballistic inserts made of a polyethylene composite, as well as ones subjected to simulation ageing. To investigate the correlation between the natural ageing process and the simulated one, ballistic inserts used under natural conditions for 5, 7, 9 and 13 years were examined. Selected samples were used for the determination of mechanical and ballistic property variation as well as changes in their chemical structure. Changes in the microstructure of the ballistic material were assessed by DSC analysis and infrared spectroscopy (FTIR-ATR).
Głównym celem realizowanych prac było opracowanie metody prognozowania trwałości miękkich wkładów balistycznych wykonanych z wysokowytrzymałego kompozytu na bazie polietylenu o bardzo dużym ciężarze cząsteczkowym(UHMWPE). W artykule przedstawiono program badań symulacji użytkowania kompozytowych wkładów balistycznych, który opracowano celem prognozowania trwałości, a tym samym przewidywania zmian parametrów balistycznych, fizyko-mechanicznych wkładów ochronnych, zachodzących pod wpływem warunków eksploatacji. Wnioskowanie odnośnie zmian stanu technicznego wyrobów balistycznych pod wpływem warunków przechowywania i użytkowania wymagało zweryfikowania opracowanej metodyki badawczej i przeprowadzenia badań uwzględniających metodę przyspieszonego starzenia. W ramach pracy badaniom poddano nowe pakiety balistyczne wykonane z kompozytu polietylenowego, jak również poddane starzeniu laboratoryjnemu. Celem zbadania korelacji między procesami starzenia naturalnego i symulowanego zbadano pakiety balistyczne użytkowane w warunkach naturalnych przez 5, 7, 9 i 13 lat. Dla wytypowanych próbek zostały przeprowadzone badania właściwości mechanicznych i balistycznych oraz zmian ich struktury chemicznej. Zmiany w strukturze materiałów balistycznych oceniono za pomocą metod: analizy termicznej DSC, spektroskopii w podczerwieni (FTIR-ATR).
Źródło:
Fibres & Textiles in Eastern Europe; 2014, 6 (108); 81-89
1230-3666
2300-7354
Pojawia się w:
Fibres & Textiles in Eastern Europe
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Morphological analysis of organo-montmorillonites via MD simulations
Autorzy:
Karataş, Deniz
Tekin, Adem
Can, Muhammed F.
Xu, Zhenghe
Çelik, Mehmet S.
Powiązania:
https://bibliotekanauki.pl/articles/2146936.pdf
Data publikacji:
2022
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
organo-montmorillonite
tetradecyl dimethyl ethyl benzyl ammonium chloride
molecular dynamics simulation
cation exchange capacity
binding energy
Opis:
Adsorption on clay surfaces has been studied intensively in recent years. The most curious subject of these studies, which are generally experimental, is how the surfactants are adsorbed at the atomic level to the surface. In this study, the adsorption of quaternary amine salt (tetradecyl dimethyl ethyl benzyl ammonium chloride–TDEBAC) to sodium montmorillonite (Na-MMT) with various cation exchange capacities (CEC) was investigated by using Molecular Dynamics (MD) simulation. In the simulations, as in the experimental studies, it was revealed that the surfactants were both adsorbed on to basal surfaces and settled between the layers. From the morphological analysis obtained from MD simulations, it was calculated that the inter-molecular interaction between the layers was higher than on the basal surface. For example, for the model with 118 CEC motif, the binding energy of all three surfactants in the models with the hydrophilic heads facing the same direction was calculated as -678.18 kcal/mol at the basal surface, while this value was found to be -688.90 kcal/mol in the interlayer. The more striking result is that in the simulations made by turning the head of the middle one of the three surfactants towards the tails of the right and left ones, only -34.86 kcal/mol binding energy was calculated on the basal surface, while this value was -525.63 kcal/mol in the interlayer. As compared middle reversed surfactant models with the same direction ones, despite increased CEC the intermolecular interaction decreased for the basal surface, but the interaction increased between the layers.
Źródło:
Physicochemical Problems of Mineral Processing; 2022, 58, 5; art. no. 152499
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular simulation study on hydration of low-rank coal particles and formation of hydration film
Autorzy:
Xia, Yangchao
Yang, Zili
Xing, Yaowen
Gui, Xiahui
Powiązania:
https://bibliotekanauki.pl/articles/949689.pdf
Data publikacji:
2019
Wydawca:
Politechnika Wrocławska. Oficyna Wydawnicza Politechniki Wrocławskiej
Tematy:
low rank coal
water molecule
hydration film
molecular simulation
Opis:
Water molecules in low-rank coal (LRC) significantly influence its upgrading and utilization. To investigate the hydration of LRC particles and the formation of a hydration film, molecular simulation techniques were innovatively used, including molecular dynamics (MD) simulations and density functional theory (DFT) calculations. The adsorption of water molecules on LRC and various oxygen-containing groups was analyzed. The results show that water molecules adsorb close to the LRC surface and form a large overlapping layer at the LRC/water interface. The radial distribution functions (RDFs) show that the adsorption affinity of water molecules on oxygen-containing sites is stronger than that on carbon-containing sites, and the RDF peaks indicate the existence of a hydration film. Moreover, the differences in adsorption between various oxygen-containing groups depend on both the number of hydrogen bonds and the adsorption distances. The calculated binding energies indicate that the adsorption capacity follows the order carboxyl > phenolic hydroxyl > alcoholic hydroxyl > ether linkage > carbonyl. Experimental results show that a high sorption rate exists between water vapor and LRC samples at the beginning of sorption, which verified the simulation results.
Źródło:
Physicochemical Problems of Mineral Processing; 2019, 55, 2; 586-596
1643-1049
2084-4735
Pojawia się w:
Physicochemical Problems of Mineral Processing
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular simulation of adsorption from dilute solutions
Autorzy:
Billes, Werner
Tscheliessnig, Rupert
Fischer, Johann
Powiązania:
https://bibliotekanauki.pl/articles/1041376.pdf
Data publikacji:
2005
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
dilute solutions
potential of mean force
adsorption
change of free energy
molecular simulation
Opis:
Adsorption of biomolecules on surfaces is a perennial and general challenge relevant to many fields in biotechnology. A change of the Helmholtz free energy ΔA takes place when a molecule becomes adsorbed out of a bulk solution. The purpose of our investigations is to explore routes for the calculation of ΔA by molecular simulations. ΔA can be obtained both by integration over the mean force on a molecule and via the local density. It turns out that the route via the potential of mean force prevails over the latter due to better consistency. In this work we present results for systems of 1-centre and 2-centre Lennard-Jones mixtures at a 9/3 Lennard-Jones wall.
Źródło:
Acta Biochimica Polonica; 2005, 52, 3; 685-689
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Molecular dynamics study of the fracture of single layer buckled silicon monosulfide and germanium selenide
Autorzy:
Le, M.-Q
Powiązania:
https://bibliotekanauki.pl/articles/38629974.pdf
Data publikacji:
2022
Wydawca:
Instytut Podstawowych Problemów Techniki PAN
Tematy:
2D materials
fracture
molecular dynamics simulation
mechanical properties
Opis:
Molecular dynamics simulations were conducted with the Stillinger–Weber potential at room temperature to study the mechanical properties and find the mode-I critical stress intensity factor of buckled two-dimensional (2D) hexagonal silicon mono-sulfide (SiS) and germanium selenide (GeSe) sheets. Uniaxial tensile tests were simulated for pristine and pre-cracked sheets. 2D Young’s modulus of SiS and GeSe are estimated at 38.3 and 26.0 N/m, respectively. Their 2D fracture strength is about 3.1–3.5 N/m. By using the initial crack length with the corresponding fracture stress, their mode-I critical stress intensity factor is estimated in the range from 0.19 through 0.22 MPapm. These values differ within 5% from those obtained by the surface energy and are very small compared to the reported fracture toughness of single-crystalline monolayer graphene.
Źródło:
Archives of Mechanics; 2022, 74, 1; 3-12
0373-2029
Pojawia się w:
Archives of Mechanics
Dostawca treści:
Biblioteka Nauki
Artykuł
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