Increase In Degree Of Substitution Research Articles

Dual Starch Modifications to Expand Its End‐Uses: A Review

AbstractStarch is a polysaccharide with diverse functionalities as a thickener and a gelling and water retention agent. These activities impact in the sensory, functional, and digestibility characteristics of the products where it is used as an ingredient. Native starch has diverse drawbacks, such as low resistance to acid conditions, syneresis, and sensitivity to high shear rates, among others. Those disadvantages are overcome by chemical, physical, and enzymatic modifications. In the last decade, the use of dual‐modified starch has been suggested to expand its applications, and eco‐friendly modifications are recommended. This review is designed to identify the effect of double modifications on starch structure, functionality, and digestibility characteristics considered by food manufacturers to develop new or improved products. The increase in the starch degree of substitution by dual modification is key to incipient applications, such as 3D printing, biodegradable packing materials with high mechanical resistance, and foods with slow resistance to enzymatic hydrolysis.

Silver-substituted hydroxyapatite: Mechanochemical synthesis and thermal stability

Silver-substituted hydroxyapatites have been prepared by the mechanochemical method in a planetary ball mill. In order to prepare a series of samples of the Ca10−xAgx (PO4)6(OH)2−x composition, the concentration of silver was varied in the range x = 0–2. The resultant samples were characterized by means of X-ray diffraction, FTIR spectroscopy, and simultaneous thermal analysis. It was shown that the single-phase substituted hydroxyapatites were achieved with silver concentrations of up to х = 1.5. An increase in the concentration of silver results in an increase in the volume and the unit-cell parameters of crystals. At a concentration x of 2.0, the sample contains an impurity phase of silver phosphate. The thermal stability of the as-synthesized silver-substituted samples was shown to directly depend on the degree of substitution of calcium cations by silver cations. The decomposition temperature decreases as the degree of substitution increases. Upon heating of the substituted samples, silver is gradually released from hydroxyapatite with the formation of a metallic nanosized silver phase, followed by the structural transformation of the hydroxyapatite lattice into silver-substituted tricalcium phosphate at a higher temperature. In this case, the introduction of silver cations results in a decrease in the values of the lattice parameters of tricalcium phosphate, showing a non-linear dependence on the silver concentration.

Thermodynamics of cellulose esterification

This research discusses the standard enthalpies of the combustion and formation of cellulose acetates and nitrates. In addition, the standard enthalpies of cellulose esterification were calculated. For cellulose acetates, it was shown that an increase in the degree of substitution (SD) contributes to enhancing both the exothermic enthalpy of the formation and the exothermic enthalpy of the reaction. It was concluded that the feasibility of the acetylation reaction of cellulose, especially to di- and triacetates, is determined mainly by the exothermic enthalpy. The experiments with nitrocelluloses have shown that with an increase in SD, the enthalpies of combustion and formation become less exothermic. When cellulose is nitrated with dilute nitric acid to SD < 1.5, the enthalpy of the nitration reaction is endothermic. Thus, to implement the nitration process of cellulose with a dilute reagent, the contribution of the entropy to the Gibbs potential of this reaction is necessary. On the other hand, when cellulose is nitrated with more concentrated nitric acid to SD >1.5, the reaction enthalpy becomes exothermic. In this case, the feasibility of the cellulose nitration process will be determined mainly by the exothermic reaction enthalpy. As the degree of substitution increases, the specific gravity of cellulose acetates decreases, while that of nitrocelluloses increases. From experimental values of specific gravity, the degree of substitution of cellulose derivatives was calculated.

Structure and Electrochemical Properties of Cathode Materials (Na3V2 ‒ xScx(PO4)3) for Sodium-Ion Batteries

Solid solutions Na3V2 − xScx(PO4)3 (0 x 2) are synthesized by the sol-gel method followed by annealing in inert atmosphere. The structure of Na3V2 − xScx(PO4)3 (x = 0.5, 1.2) compounds is studied by the method of powder X-ray diffraction. As the degree of substitution increases, the unit cell parameters and volume tend to increase on retention of the NASICON-type structure. The electrochemical properties of Na3V2 − xScx(PO4)3/C materials as the cathodes for sodium-ion batteries are studied in sodium half-cells in different potential intervals: 2.5−3.8, 2.5−4.5, and 1.0−4.5 V vs. Na/Na+. The charging curves of all materials demonstrate two plateaus: at ≈3.5 and ≈4 V vs. Na/Na+, corresponding to the successive transitions V3+/V4+ and V4+/V5+. However, the high-voltage plateau is reversible at the subsequent discharge only for the Na3V1.5Sc0.5(PO4)3/C material. This allows one to carry out the stable reversible cycling of this material in the potential interval of 1.0−4.5 V vs. Na/Na+ with the capacity higher than 170 mA h g−1, which corresponds to (de)intercalation of three Na+ per formula unit.

Solid state malic acid esterification on fungal α-amylase treated corn starch: Design of a green dual treatment

For the first time, the current work applied fungal α-amylase treated corn starch in granular form to produce solid state malate-esterified starch (MES). The pores and channels created on the granules after the enzymatic modification could provide more possibilities for malic acid to esterify the starch, resulting in the increase of substitution degree (0.084) and reaction efficiency (86.6%) compared to NS. Based on the obtained results, the dual treatment significantly increased solubility, amylose content, and syneresis, but reduced transparency, viscosity, digestibility rate, and swelling power compared to those of NS. The occurrence of esterification onto starch chains was confirmed by FT-IR at 1720 cm−1. Other techniques including SEM, XRD, and DSC were employed to examine changes in the structure of starch granules after applying each treatment. Also, the greenness of the combined modification (score: 77) was proved by using a new methodology named Eco-Scale.

Влияние замещения ионами Bi-=SUP=-3+-=/SUP=- на структурно-фазовое состояние и особенности магнитной структуры твердого раствора BaFe-=SUB=-12-x-=/SUB=-Bi-=SUB=-x-=/SUB=-O-=SUB=-19-=/SUB=-

The results of studies of the features of the phase composition, crystal and magnetic structure of Bi-substituted barium hexaferrite BaFe12-xBixO19 (0.1≤ x≤ 1.2) by methods of Mossbauer spectroscopy, X-ray phase analysis, as well as image analysis by scanning electron microscopy are presented. Samples of Bi-substituted hexaferrites - BaFe12-xBixO19 (where x=0.1; 0.3; 0.6; 0.9 and 1.2) were synthesized by the method of solid-phase reactions with double annealing (at T=1100oC for 6 h) and intermediate grinding (for 0.5 h). The X-ray phase analysis allowed us to establish the limit of substitution of Fe3+ ions by Bi3+ ions. It has been shown that at a low level of substitution (x≤0.3) there are no impurity phases detected and the samples are characterized by a single-phase state with the spatial group P63/mmc. When the degree of substitution increases (x>0.3) the formation of impurity phases is noted, which can be explained by the difficulties of ion diffusion in the process of solid-phase synthesis, as well as the formation of defects in the structure of magentoplumbite due to the large ionic radius of Bi3+. As impurity phases in the studied compositions (x>0.3) Marked: BiFeO3 (Pr. Gr. Pnma); BiO2 (Pr. Gr. Fm-3m); BaBi2O6 (Pr. Gr. R-3) and BaO0,5Bi1,5O2,16 (Pr. Gr. Im-3m). The content of the main phase (Pr. Gr. P63mmc) at the same time decreases from 95.11 to 88.27 vol.% when increasing x from 0.6 to 1.2, respectively. The analysis performed by the method of Messbaurov spectroscopy showed that all Fe ions have a charge of 3+. And all parameters lie within the values characteristic of Fe3+ ions corresponding to the coordination of polyhedra: 12k. 4f2, 2a - octahedra, 4f1 - tetrahedron, and 2b - bipyramide. It is possible to single out a small monotonous decrease only for the 12k position. The analysis of SEM images showed an increase in the average particle size up to 10 mkm, depending on the concentration of bismuth oxide during the synthesis of hexaferrite.

Facile preparation of water-dispersible carboxylated polyaniline

Polyaniline (PANI), containing carboxylic groups, was prepared by covalent modification of PANI base, using various amounts of thiolactic acid (TLA). It was found that using the excess of TLA, compared to the stoichiometric amount required for modification of emeraldine form of PANI, did not lead to increase of substitution degree. Elemental analysis showed that in all studied conditions ≈6.5 wt% of carboxylic groups were introduced into PANI backbone. Change of PANI chemical structure as a result of modification by TLA was studied by electronic, vibrational and photoelectron spectroscopy. It was shown that TLA is covalently bound to PANI without significant amount of free TLA and the initial PANI base also becomes partially protonated. Conductivity of PANI-TLA materials (≈5 ×10–7 S cm–1) increased by 4 orders of magnitude, compared to PANI base (5 ×10–11 S cm–1). Due to the presence of carboxylic groups, TLA-modified PANI is dispersible in alkaline aqueous medium, which can enable eco-friendly ways of PANI deposition for the applications in sensors and anticorrosive coatings.

Mixed competition and technology licensing in a supply chain.

Technology licensing as a vital part of business behavior in many industries has drawn a fair amount of attention in industrial organization literature. Most existing literature on licensing decisions assumes that all firms engage in Cournot or Bertrand competition, while the type of mixed competition may affect the choice of the licensor. In this context, what decision will the licensor make faced with different mixed competitions? This paper studies the optimal technology licensing contract of a licensor firm engaging in different mixed competitions (Cournot-Bertrand or Bertrand-Cournot) with a potential licensee in a differentiated duopoly market considering one upstream firm (supplier) that provides key inputs. We find that if either the royalty or fixed-fee licensing is applied, the licensor favors royalty licensing under Bertrand-Cournot competition when the degree of substitution is small and prefers the fixed-fee licensing no matter under what kind of mixed competition as the degree of substitution increases. In the case of fixed-fee licensing, the result shows that the profits of licensors are the same under different types of mixed competition. Besides, fixed-fee licensing is not always the optimal choice for consumers, and they would prefer royalty licensing when the degree of substitution is very small.

A Two‐Product Newsvendor Problem with Partial Demand Substitution

We show that a two‐product newsvendor problem with partial demand substitution is equivalent to the classical newsvendor problem with the same economic parameters but an adjusted demand—the effective demand. By comparing the adjusted demand and the primary demand stochastically, we examine the impacts of demand substitution on the expected profit and optimal order quantities. We demonstrate that demand substitution reduces the newsvendor's demand variability in the sense of convex order. Furthermore, as the degree of substitution increases or the two products’ demands become less dependent in the sense of supermodular order, the newsvendor's effective demand becomes less uncertain, which implies a higher expected profit. Under rather general assumptions, we show that the distribution function for the newsvendor's effective demand satisfies the single‐crossing property as the degree of substitution changes. This allows us to rank the optimal order quantities for two different degrees of substitution. To further develop insights, we analyze the case where the demand dependence structure is modeled using copula. We show that the optimal profit is decreasing and convex in demand dependence. Furthermore, by exploring the interaction effect of demand dependence and the degree of substitution, we show that a firm can achieve positive synergy by simultaneously increasing the substitution degree and decreasing demand dependence.

Influence of Phosphorylation and Acetylation on Structural, Physicochemical and Functional Properties of Chestnut Starch.

Chestnut is popular worldwide for its unique flavor, high eating quality and nutrition. Here, we evaluated the influence of phosphorylation and acetylation on the structural, physicochemical and functional properties of chestnut starch. Scanning electron micrographs showed the agglomeration of starch granules and the appearance of numerous dents on the starch granule surface under phosphorylation and acetylation. X-ray diffractograms confirmed that the modification treatments did not affect the C-type crystal pattern, but reduced the relative crystallinity of the chestnut starch, particularly phosphorylation. Moreover, modification improved the paste transparency of the starch. Differential scanning calorimeter analysis revealed that the gelatinization temperature and enthalpy of the starch decreased with the increasing substitution degree, particularly in phosphorylated starch. The Rapid Visco Analyser analysis demonstrated that phosphorylation could greatly improve the pasting properties of chestnut starch. In addition, phosphorylated and acetylated starch had a smaller amount of slowly digested starch and a larger amount of resistant starch relative to native chestnut starch. In conclusion, the functional and physicochemical properties of chestnut starch can be significantly improved through phosphorylation and acetylation, demonstrating its great application potential as a food additive.

Monocrystalline ferrogarnet films with low magnetizations and small magnetic losses

Monocrystalline ferro-garnet films of Y3Fe5-xGaxO12 (0,1 ≤ x ≤ 0,6) and Y3-yLayFe5-xGaxO12 (0,17 ≤ x ≤ 0,94; 0,033 ≤ y ≤ 0,161) were grown on gadolinium-gallium garnet (GGG) Gd3Ga5O12 substrates by the method of liquid phase epitaxy. The mixture of Fe2O3, Y2O3, Ga2O3, La2O3 oxides and PbO-B2O3 solvent to prepare the melt solution were used. The (111) orientation substrates of GGG single crystal were round with a diameter of 50,8 mm and a thickness of 0,5 mm. The mismatch between film and substrate crystal lattice parameters increases with increase of substitution degree × in Y3Fe5-xGaxO12 films which leads to mechanical stresses in film. Through the introduction of the large in size La3+ ions into the composition of Y3Fe5- xGaxO12 ferro-garnet films this shortcoming has been corrected. The thicknesses of Y3Fe5- xGaxO12 films did not exceed 5…8 μm and of Y3-yLayFe5-xGaxO12 films they were 20…70 μm. Concentration dependencies of saturation magnetization (4πMs), anisotropy field (Ha) and ferromagnetic resonance (FMR) line width (ΔH) for both film systems were studied. It was found that Y3-yLayFe5-xGaxO12 films in a wide range of × and y substitutions are characterized by low values of saturation magnetization (400 Gs ≤ 4πMs ≤ 1700 Gs), compared to Y3Fe5O12, and narrow FMR lines width (ΔH = 0,4…0,5 Oe).

Complexation behavior of octenyl succinic anhydride starch with chitosan

This study investigated the complexation behavior of octenyl succinic anhydride (OSA) starch (OSA-S) and chitosan (CS). According to the analysis of the turbidity, ζ-potential, optical micrographs and state diagrams, a pH-induced phase transition occurred due to the modification of the surface charge in biopolymers through ionic group dissociation. The aggregation of biopolymers was then altered to exhibit different complexation states, including co-soluble mixtures as well as soluble and insoluble complexes. An increase in substitution degree (DS) of OSA-S or OSA-S/CS mixing ratios changed the charge balance between biopolymers during complexation, leading to increased turbidity and a charge compensation-shift. The impacts of ionic strength, urea concentration, temperature and reaction time on the complexation behavior were also explored. In addition to the electrostatic interaction, hydrogen bonding and hydrophobic effects may also be involved in the complexation of OSA-S and CS. This was verified by fourier transform infrared spectroscopy and isothermal titration calorimetry. A spontaneous exothermic process of complexation was also observed by calorimetry. The information presented in our study may assist in developing polysaccharide complexes based on the comprehension of their complexation behavior.

Platform encroachment with price matching: Introducing a self-constructing online platform into the sea-cargo market

Constructing online platform can effectively change the traditional booking behavior of shipper into the coexistence of offline and online platform while it also causes the intensified competition to price matching. This paper investigates the equilibriums of platform encroachment and price matching in a sea-cargo supply chain with a liner company and two asymmetric forwarders. Using a game-theoretic model, it can be characterized as Stackelberg-Nash game with a Bertrand competition to determine whether to encroach existing sea-cargo market and adopt the price matching or not. We observe that only forwarder with small market adopts price matching if the gap of forwarding markets is large enough, regardless of whether encroaches or not. Further, under the non-encroachment scenario, the dominant forwarder tends to adopt price matching, and the existence of online platform leads to the situation that both forwarders adopt price matching. Moreover, due to the behavior of forwarder, the threshold of encroachment cost is significantly different, and the best opportunity to establish online platform is when two forwarders are well-matched. Additionally, with the increase of substitution degree in sea-cargo market, the forwarders that correspond to adopt price matching is mainly because liner company chooses to encroach.

Ионный транспорт в гидратированных соединениях на основе полисурьмяной кристаллической кислоты

The present work is devoted to the study of crystalline polyantimonic acid (CPA) structural properties in conditions of ion exchange and heat treatment of its substituted Ag+, H+-forms. According to the obtained data of X-ray diffraction qualitative phase analysis, the compounds analyzed crystallize within the framework of the pyrochlore type structure (space group Fd-3m). For phases being isomorphic to this structural type, it was shown that with an increase in the degree of substitution α, a relative intensity redistribution of the group of reflections with even and odd indices and decrease of unit cell parameter a were observed.. The data of thermogravimetric analysis allows to conclude that the thermolysis of CPA’s ion-substituted forms proceeds in a wide temperature range from 297 to 973 K being accompanied by a decrease of samples weight. Applying the Rietveld method, the structural characteristics of CPA and its derivatives were refined, and a model of populating the corresponding metal ions by crystallographic positions within a pyrochlore-type structure was proposed. Using a complex of physicochemical methods (thermogravimetric and X-ray diffraction analyses), the effect of hydration of CPA compounds with a pyrochlore type structure on transport properties was determined. It is shown that with an increase of substitution degree α in samples of CPA’s Ag+, H+-forms in conditions of alternating current the value of the specific conductivity decreases monotonically. An increase of silver ions content in the phases of Ag+, H+-forms leads to the change of proton-binding energy with the crystal lattice. In the condition of elevated temperature in hydrated CPA compounds, charge transfer is performed by silver ions. It was found that the electrical conductivity in the samples analyzed can also rise with a silver ions amount decrease (16d-positions are partially filled with Sb3+).

Amino Acid-Substituted Dextran-Based Non-Viral Vectors for Gene Delivery.

To form bio-inspired non-viral vectors for DNA delivery, the polysaccharide dextran is allowed to react with Boc-amino protected amino acids glycine, β-alanine, and L-lysine activated with 1,1'-carbonyldiimidazole and subsequent dextran ester deprotection. A library of such dextran esters is made available to investigate the relationship between polymer structure, complex formation, stability, toxicity, and transfection. Only dextran esters of β-alanine and L-lysine are able to efficiently interact with DNA as shown by dye exclusion assays, to form nanosized complexes (70-110 nm) with positive zeta potential. With increasing substitution degree and complex charge ratios, the L-lysine esters accomplish more effective binding and protection of DNA against enzymatic degradation than β-alanine esters. However, luciferase reporter gene assays reveal higher transfection for β-alanine than for L-lysine esters due to a more effective DNA release and better suited buffing area of the amino groups triggering the endosomal release. Conclusively, β-alanine-substituted dextran derivatives may serve as promising non-viral vectors.

Enhancing resilient property of Kaempferia galanga rhizome starch by succinylation

The present study investigates on the succinylation of native starch isolated from the rhizomes of Kaempferia galanga. Succinylated starch with different degree of substitution in the range of 0.030–0.189 was prepared using varying concentrations of succinic anhydride. Morphological study showed the formation of porous structure on the outer surface of the starch granules, whereas FTIR spectra showed the presence of ester group on the modified starches. With the increase in degree of substitution, there was an increased amylose content and less fraction of amylopectin and thereby modified starch samples showed relatively less water retention capacity and faster disintegration. The swelling and solubility power of native and modified starches were found to increase with increase in temperature. From the TGA analysis, the succinylated starches were found to be more thermally stable than native starch. In vitro drug release study also supports the disintegration pattern and proves the potential of succinylated Kaempferia galanga starch as resilient material in sustained-drug release systems.

Tribological properties of nano cellulose fatty acid esters as ecofriendly and effective lubricant additives

Three cellulose esters, cellulose acetate-butyrate, cellulose acetate-octanoate, and cellulose acetate-laurate, were synthesized by both conventional co-reactant reaction (CCR) and mechanical activation-assisted co-reactant reaction (MACR) methods, and the corresponding nano-cellulose esters were prepared by high pressure homogenization to comparatively investigate their tribological properties as lubricant additives in liquid paraffin base oil. MACR method was more effective than CCR method for preparing long chain cellulose esters, and the MACR-prepared cellulose esters were more easily homogenized to smaller nanoparticles. Tribological testing indicated that anti-wear and load-carrying properties of the lubricants were significantly enhanced with nano-cellulose esters as additives compared to those of pure liquid paraffin, especially the MACR-prepared long chain cellulose esters. The wear scar diameter on worn surface of the steel balls reduced with the increase in degree of substitution (DS) and chain length of long chain substituents and the decrease in size dimension of nano-cellulose esters. The polar ester carbonyl groups, unesterified hydroxyl groups, and long hydrocarbon alkyl chains in nano-cellulose esters could lead to the formation of a film layer in the steel/steel contact surfaces for protecting the metals from friction and wear, which gave the lubricants with good anti-wear and load-carrying properties. The nano-cellulose esters with high DS and long chain substituents prepared by MACR technology as ecofriendly additives exhibited better lubricating ability. Nano-cellulose esters with high DS of long chain substituents prepared by mechanical activation-assisted co-reactant reaction technology used as ecofriendly lubricant additives in base oil showed good anti-wear and load-carrying properties, ascribing to the formation of a film layer in the steel/steel contact surfaces for protecting the metals from friction and wear.

Study of Magnetic Properties & Mathematical Model Formation for Transition Temperature of Zr-Co Substituted Calcium Hexaferrites

Calcium Hexaferrites with generic formula CaFe12-2x (ZrCo)xO19 with degree of substitution x=0 to x=5 are synthesized using Microwave Induced Sol-Gel Combustion Route technique. Magnetic characterization of the synthesized samples in the presence of external magnetic field is carried out using Vibrating Sample Magnetometer (VSM). Magnetic properties namely, saturation magnetization (Ms), remenance (Mr) and coercivity (Hc) found to decrease with increase in the value of substitution which is attributed to the occupation of sublattice spin-up and spin-down sites by substituted ions. One of the important properties of ferrite materials, Transition Temperature (Tc) of the samples is determined using the Gouy Balance set up. It is observed that Transition Temperature decreases with increase in degree of substitution (x). An attempt is made to formulate a Mathematical Model between variations of Transition Temperature (Tc) with degree of substitution (x). Analytical relation so obtained shows good agreement with experimental observations

СИНТЕЗ ТА ЕЛЕКТРИЧНІ ВЛАСТИВОСТІ (Li, Ca)-ЗАМІЩЕНИХ КОБАЛЬТАТІВ ЛАНТАНУ

(Li, Ca)-substitute lanthanum cobaltates with composition La1-3xLixCа2xCoO3-δ (0≤x≤0.33) was synthesized by co-precipitation method of hydroxycarbonates. It is determined that the homogeneity region for the system La1-3xLixCа2xCoO3-δ is limited to the composition of x = 0.1. As in the case of Sr- and Ba-containing cobaltates, at x> 0.1, peaks on the diffractograms of the compounds correspond to the phase of lithium cobaltite Li1-yCoO2 with a layered structure. It turned out that the crystallographic parameters of orthorhombic Ca-containing cobaltates increases in comparison with the parameters of the unsubstituted LaCoO3. It is found that with an increase in the mean ion radius of the substituent in the region of homogeneity there is an increase in the average oxidation state of cobalt. The morphological characteristics of complex oxides were studied by using scanning electron microscopy. The grain sizes are in the range from 1 to 2 microns. In the photo along with the small grains you can notice enough large sintered particles in the size of 3 – 4 microns. Also, in SEM-photos, it is possible to detect the impurity phase of lithium cobaltate in the form of grains of the correct hexagonal form, which confirms the results of the X-Ray phase analysis. The 3d-hole (Co4+) formed by the adding of a small amount of Ca2+ and Li+ remains bound to adjacent closely spaced cobalt ions and acts as deep acceptor levels. With increasing substitution degree x, the acceptor complexes interact, forming an σ * conduction band. Due to this, at x≥0.3, the conductivity section of the semiconductor type disappears at the temperature dependence of the electric resistance and the conductivity begins to take a metallic character. On the other hand, contributing to the overall resistance of the system may introduce impurity phases, which is more likely, taking into account the results of the X-Ray phase analysis. It should also be noted that when the concentration of additives increases, the steepness of the curves ρ(Т) decreases.

Adsorption of alkylamine cations on montmorillonite (001) surface: A density functional theory study

Hydrophobic aggregation in cationic surfactant dispersion is an effective method for the dewatering of clay-rich tailing. The effect of head groups type and alkyl chain length on the adsorption of alkylamine cations on montmorillonite (001) surface was investigated by density functional theory (DFT), sedimentation and measurement of contact angle and adsorption quantity. The results showed that the strongest active sites were located above the six-membered oxygen ring (SOR) of montmorillonite layer, around the H atoms on N atom in the head group for alkyl primary amine (CnPA+), secondary amine (CnSA+), tertiary amine (CnTA+) cations and around H atoms in the –CH3 groups for quaternary amine (CnQA+) cation. The alkylamine cations interacted with surfaces by electrostatic attraction and hydrogen bonding where PA+, SA+, and TA+ cations formed three, two and one NHn⋯Os hydrogen bonds with the montmorillonite (001) surface, respectively, while QA+ cations formed non-traditional CHc⋯Os hydrogen bonds. The adsorption energies of Cn alkylamine cations decreased with the increasing substitution degree of –CH3 groups to Hn atoms in the head group. Moreover, the adsorption energies increased with the n increasing from 12 to 16, but changed slightly when beyond 16. The experimental results were consistent with the theoretically calculated results.