Effect of protonation state and N-acetylation of chitosan on its interaction with xanthan gum: a molecular dynamics simulation study

Hydrophilic matrices composed of chitosan (CS) and xanthan gum (XG) complexes are of pharmaceutical interest in relation to drug delivery due to their ability to control the release of active ingredients. Molecular dynamics simulations (MDs) have been performed in order to obtain information pertaining to the effect of the state of protonation and degree of N-acetylation (DA) on the molecular conformation of chitosan and its ability to interact with xanthan gum in aqueous solutions. The conformational flexibility of CS was found to be highly dependent on its state of protonation. Upon complexation with XG, a substantial restriction in free rotation around the glycosidic bond was noticed in protonated CS dimers regardless of their DA, whereas deprotonated molecules preserved their free mobility. Calculated values for the free energy of binding between CS and XG revealed the dominant contribution of electrostatic forces on the formation of complexes and that the most stable complexes were formed when CS was at least half-protonated and the DA was ≤50%. The results obtained provide an insight into the main factors governing the interaction between CS and XG, such that they can be manipulated accordingly to produce complexes with the desired controlled-release effect

Comparative analysis of co-processed starches prepared by three different methods

Co-processing is currently of interest in the generation of high-functionality excipients for tablet formulation. In the present study, comparative analysis of the powder and tableting properties of three co-processed starches prepared by three different methods was carried out. The co-processed excipients consisting of maize starch (90%), acacia gum (7.5%) and colloidal silicon dioxide (2.5%) were prepared by co-dispersion (SAS-CD), co-fusion (SAS-CF) and co-granulation (SAS-CG). Powder properties of each co-processed excipient were characterized by measuring particle size, flow indices, particle density, dilution potential and lubricant sensitivity ratio. Heckel and Walker models were used to evaluate the compaction behaviour of the three co-processed starches. Tablets were produced with paracetamol as the model drug by direct compression on an eccentric Tablet Press fitted with 12 mm flat-faced punches and compressed at 216 MPa. The tablets were stored at room temperature for 24 h prior to evaluation. The results revealed that co-granulated co-processed excipient (SAS-CG) gave relatively better properties in terms of flow, compressibility, dilution potential, deformation, disintegration, crushing strength and friability. This study has shown that the method of co-processing influences the powder and tableting properties of the co-processed excipient

Comparative analysis of co-processed starches prepared by three different methods

Co-processing is currently of interest in the generation of high-functionality excipients for tablet formulation. In the present study, comparative analysis of the powder and tableting properties of three co-processed starches prepared by three different methods was carried out. The co-processed excipients consisting of maize starch (90%), acacia gum (7.5%) and colloidal silicon dioxide (2.5%) were prepared by co-dispersion (SAS-CD), co-fusion (SAS-CF) and co-granulation (SAS-CG). Powder properties of each co-processed excipient were characterized by measuring particle size, flow indices, particle density, dilution potential and lubricant sensitivity ratio. Heckel and Walker models were used to evaluate the compaction behaviour of the three co-processed starches. Tablets were produced with paracetamol as the model drug by direct compression on an eccentric Tablet Press fitted with 12 mm flat-faced punches and compressed at 216 MPa. The tablets were stored at room temperature for 24 h prior to evaluation. The results revealed that co-granulated co-processed excipient (SAS-CG) gave relatively better properties in terms of flow, compressibility, dilution potential, deformation, disintegration, crushing strength and friability. This study has shown that the method of co-processing influences the powder and tableting properties of the co-processed excipient

High-altitude and high-latitude O⁺ and H⁺ outflows: the effect of finite electromagnetic turbulence wavelength

The energization of ions, due to interaction with electromagnetic turbulence (i.e. wave-particle interactions), has an important influence on H⁺ and O⁺ ions outflows in the polar region. The effects of altitude and velocity dependent wave-particle interaction on H⁺ and O⁺ ions outflows in the auroral region were investigated by using Monte Carlo method. The Monte Carlo simulation included the effects of altitude and velocity dependent wave-particle interaction, gravity, polarization electrostatic field, and divergence of auroral geomagnetic field within the simulation tube (1.2&ndash;10 earth radii, <i>R_E</i>). As the ions are heated due to wave-particle interactions (i.e. ion interactions with electromagnetic turbulence) and move to higher altitudes, the ion gyroradius &rho;_<i>i</i> may become comparable to the electromagnetic turbulence wavelength &lambda;_&#x22A5; and consequently (<i>k</i>_{&#x22A5;&rho;_i}) becomes larger than unity. This turns the heating rate to be negligible and the motion of the ions is described by using Liouville theorem. The main conclusions are as follows: (1) the formation of H⁺ and O⁺ conics at lower altitudes and for all values of &lambda;_&#x22A5;; (2) O⁺ toroids appear at 3.72 <i>R_E</i>, 2.76 <i>R_E</i> and 2 <i>R_E</i>, for &lambda;_&#x22A5;=100, 10, and 1 km, respectively; however, H⁺ toroids appear at 6.6 <i>R_E</i>, 4.4 <i>R_E</i> and 3 <i>R_E</i>, for &lambda;_&#x22A5;=100, 10, and 1 km, respectively; and H⁺ and O⁺ ion toroids did not appear for the case &lambda;_&#x22A5; goes to infinity, i.e. when the effect of velocity dependent wave-particle interaction was not included; (3) As &lambda;_&#x22A5; decreases, H⁺ and O⁺ ion drift velocity decreases, H⁺ and O⁺ ion density increases, H⁺ and O⁺ ion perpendicular temperature and H⁺ and O⁺ ion parallel temperature decrease; (4) Finally, including the effect of finite electromagnetic turbulence wavelength, i.e. the effect of velocity dependent diffusion coefficient and consequently, the velocity dependent wave-particle interactions produce realistic H⁺ and O⁺ ion temperatures and H⁺ and O⁺ toroids, and this is, qualitatively, consistent with the observations of H⁺ and O⁺ ions in the auroral region at high altitudes

A Monte Carlo simulation of the effect of ion self-collisions on the ion velocity distribution function in the high-latitude F-region

Non-Maxwellian ion velocity distribution functions have been theoretically predicted and confirmed by observations, to occur at high latitudes. These distributions deviate from Maxwellian due to the combined effect of the E×B drift and ion-neutral collisions. The majority of previous literature, in which the effect of ion self-collisions was neglected, established a clear picture for the ion distribution under a wide range of conditions. At high altitudes and/or for solar maximum conditions, the ion-to-neutral density ratio increases and, hence, the role of ion self-collisions becomes appreciable. A Monte Carlo simulation was used to investigate the behaviour of O+ ions that are E×B-drifting through a background of neutral O, with the effect of O+ (Coulomb) self-collisions included. Wide ranges of the ion-to-neutral density ratio ni/nn and the electrostatic field E were considered in order to investigate the change of ion behaviour with solar cycle and with altitude. For low altitudes and/or solar minimum (ni/nn≤ 10-5), the effect of self-collisions is negligible. For higher values of ni/nn, the effect of self-collisions becomes significant and, hence, the non-Maxwellian features of the O+ distribution are reduced. For example, the parallel temperature Ti\Vert increases, the perpendicular temperature Ti&amp;bottom; decreases, the temperature anisotropy approaches unity and the toroidal features of the ion distribution function become less pronounced. Also, as E increases, the ion-neutral collision rate increases, while the ion-ion collision rate decreases. Therefore, the effect of ion self-collisions is reduced. Finally, the Monte Carlo results were compared to those that used simplified collision models in order to assess their validity. In general, the simple collision models tend to be more accurate for low E and for high ni/nn

O+ and H+ ion heat fluxes at high altitudes and high latitudes

Higher order moments, e.g., perpendicular and parallel heat fluxes, are related to non-Maxwellian plasma distributions. Such distributions are common when the plasma environment is not collision dominated. In the polar wind and auroral regions, the ion outflow is collisionless at altitudes above about 1.2RE geocentric. In these regions wave–particle interaction is the primary acceleration mechanism of outflowing ionospheric origin ions. We present the altitude profiles of actual and “thermalized” heat fluxes for major ion species in the collisionless region by using the Barghouthi model. By comparing the actual and “thermalized” heat fluxes, we can see whether the heat flux corresponds to a small perturbation of an approximately bi- Maxwellian distribution (actual heat flux is small compared to “thermalized” heat flux), or whether it represents a significant deviation (actual heat flux equal or larger than “thermalized” heat flux). The model takes into account ion heating due to wave–particle interactions as well as the effects of gravity, ambipolar electric field, and divergence of geomagnetic field lines. In the discussion of the ion heat fluxes, we find that (1) the role of the ions located in the energetic tail of the ion velocity distribution function is very significant and has to be taken into consideration when modeling the ion heat flux at high altitudes and high latitudes; (2) at times the parallel and perpendicular heat fluxes have different signs at the same altitude. This indicates that the parallel and perpendicular parts of the ion energy are being transported in opposite directions. This behavior is the result of many competing processes; (3) we identify altitude regions where the actual heat flux is small as compared to the “thermalized” heat flux. In such regions we expect transport equation solutions based on perturbations of bi-Maxwellian distributions to be applicable. This is true for large altitude intervals for protons, but only the lowest altitudes for oxygen

A comparison study between observations and simulation results of Barghouthi model for O⁺ and H⁺ outflows in the polar wind

To advance our understanding of the effect of wave-particle interactions on ion outflows in the polar wind region and the resulting ion heating and escape from low altitudes to higher altitudes, we carried out a comparison between polar wind simulations obtained using Barghouthi model with corresponding observations obtained from different satellites. The Barghouthi model describes O+ and H+ outflows in the polar wind region in the range 1.7 RE to 13.7 RE, including the effects of gravity, polarization electrostatic field, diverging geomagnetic field lines, and wave-particle interactions. Wave-particle interactions were included into the model by using a particle diffusion equation, which depends on diffusion coefficients determined from estimates of the typical electric field spectral density at relevant altitudes and frequencies. We provide a formula for the velocity diffusion coefficient that depends on altitude and velocity, in which the velocity part depends on the perpendicular wavelength of the electromagnetic turbulence &lambda;&bot;. Because of the shortage of information about &lambda;&bot;, it was included into the model as a parameter. We produce different simulations (i.e. ion velocity distributions, ions density, ion drift velocity, ion parallel and perpendicular temperatures) for O+ and H+ ions, and for different &lambda;&bot;. We discuss the simulations in terms of wave-particle interactions, perpendicular adiabatic cooling, parallel adiabatic cooling, mirror force, and ion potential energy. The main findings of the simulations are as follows: (1) O+ ions are highly energized at all altitudes in the simulation tube due to wave-particle interactions that heat the ions in the perpendicular direction, and part of this gained energy transfer to the parallel direction by mirror force, resulting in accelerating O+ ions along geomagnetic field lines from lower altitudes to higher altitudes. (2) The effect of wave-particle interactions is negligible for H+ ions at altitudes below ~7 RE, while it is important for altitudes above 7 RE. For O+ wave particle interaction is very significant at all altitudes. (3) For certain &lambda;&bot; and at points, altitudes, where the ion gyroradius is equal to or less than &lambda;&bot;, the effect of wave-particle interactions is independent of the velocity and it depends only on the altitude part of the velocity diffusion coefficient; however, the effect of wave-particle interactions reduce above that point, called saturation point, and the heating process turns to be self-limiting heating. (4) The most interesting result is the appearance of O+ conics and toroids at low altitudes and continue to appear at high altitudes; however, they appear at very high altitudes for H+ ions. We compare quantitatively and qualitatively between the simulation results and the corresponding observations. As a result of many comparisons, we find that the best agreement occurs when &lambda;&bot; equals to 8 km. The quantitative comparisons show that many characteristics of the observations are very close to the simulation results, and the qualitative comparisons between the simulation results for ion outflows and the observations produce very similar behaviors. To our knowledge, most of the comparisons between observations (ion velocity distribution, density, drift velocity, parallel and perpendicular temperatures, anisotropy, etc.) and simulations obtained from different models produce few agreements and fail to explain many observations (see Yau et al., 2007; Lemaire et al., 2007; Tam et al., 2007; Su et al., 1998; Engwall et al., 2009). This paper presents many close agreements between observations and simulations obtained by Barghouthi model, for O+ and H+ ions at different altitudes i.e. from 1.7 RE to 13.7 RE

O&lt;sup&gt;+&lt;/sup&gt; and H&lt;sup&gt;+&lt;/sup&gt; ion heat fluxes at high altitudes and high latitudes

Higher order moments, e.g., perpendicular and parallel heat fluxes, are related to non-Maxwellian plasma distributions. Such distributions are common when the plasma environment is not collision dominated. In the polar wind and auroral regions, the ion outflow is collisionless at altitudes above about 1.2 RE geocentric. In these regions wave–particle interaction is the primary acceleration mechanism of outflowing ionospheric origin ions. We present the altitude profiles of actual and "thermalized" heat fluxes for major ion species in the collisionless region by using the Barghouthi model. By comparing the actual and "thermalized" heat fluxes, we can see whether the heat flux corresponds to a small perturbation of an approximately bi-Maxwellian distribution (actual heat flux is small compared to "thermalized" heat flux), or whether it represents a significant deviation (actual heat flux equal or larger than "thermalized" heat flux). The model takes into account ion heating due to wave–particle interactions as well as the effects of gravity, ambipolar electric field, and divergence of geomagnetic field lines. In the discussion of the ion heat fluxes, we find that (1) the role of the ions located in the energetic tail of the ion velocity distribution function is very significant and has to be taken into consideration when modeling the ion heat flux at high altitudes and high latitudes; (2) at times the parallel and perpendicular heat fluxes have different signs at the same altitude. This indicates that the parallel and perpendicular parts of the ion energy are being transported in opposite directions. This behavior is the result of many competing processes; (3) we identify altitude regions where the actual heat flux is small as compared to the "thermalized" heat flux. In such regions we expect transport equation solutions based on perturbations of bi-Maxwellian distributions to be applicable. This is true for large altitude intervals for protons, but only the lowest altitudes for oxygen