Application of the SCC-DFTB Method to H+(H2O)6, H+(H2O)21, and H+(H2O)22

Choi, Tae Hoon; Jordan, Kenneth D.

doi:10.1021/jp912289e

Cited by 51 publications

(76 citation statements)

References 65 publications

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“…A negative correlation between magnesium balance and oxidative stress was observed suggesting that the same etiological factor (chronic stress) initiate decreases in both free and total magnesium concentrations and simultaneously increase oxidative stress intensity. These findings support the need for magnesium supplementation with antioxidant vitamins for people living in conditions of chronic stress (Cernak et al, 2000).…”

Section: Effects Of Magnesium and Selenium Vitamins C And E In Vita supporting

confidence: 71%

VITA Intense – Product with Negative Oxidation-reduction Potential (ORP) as Important Quality for Antioxidant and Inhibition Growth of Tumor Cells Effects. Anti Aging Effects

Ignatov¹,

Pesheva²

2018

European Journal of Medicine

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We studied the mathematical model of interaction with water VITA intense of LavaVitae company (Austria). In this report are submitted data about the interaction of VITA intense with water, obtained by non-equilibrium (NES) and differential-equilibrium energy spectrum (DNES) of water. The average energy (∆EH... O) of hydrogen Н…O-bonds among individual molecules H2O after treatment of VITA intense with water measured by NES-and DNES-methods is ∆E=-0.0136±0.0011 eV for VITA intense. This result suggests the restructuring of ∆EH... O values among H2O molecules with a statistically reliable increase of local extremums in DNES-spectra. The research is performed for VITA intense, with study of pH and oxidative reduction potential (ORP). There is review of the effects of the chemical composition of VITA intense -antiinflammatory, antioxidant etc. With methods NES we show the following effects -relaxing effect of nervous system, anti-inflammatory and inhibition of tumor cells. As results of these effects VITA intense has anti aging influence. The base of this influence is anti-inflammatory effect. This article deals with the review of the basic biophysical-biochemical and biological processes underlying the VITA intense. The author is studying their physical-chemical properties and biophysical and biological effects on human organism. Additionally, by using IR, NES, and DNES methods are investigated various samples of water from Bulgarian water springs: the melt water from Glacier Rosenlaui, Swiss Alps, as well as the human blood serum of people with excellent health and cancer patients between 50 and 70 years old. Other experiments were performed on a 1 % (v/v) solution of VITA intense in deionized water. As an estimation factor in NES and DNES was measured the values of the average energy of hydrogen bonds (∆EH...O) among H2O molecules in water samples, as well as a local extremums in the NES and DNES-spectra of various samples of water and the human blood serum at E = -0.1387 eV and λ = 8.95 μm. For a group of people in critical condition of life and patients with malignant tumors the greatest values of local extremums in IR-, DNESspectra were shifted to lower energies relative to the control healthy group. Further we applied this method for calculation of percent distribution of H2O molecules in all studied water samples according to energies of hydrogen bonds ranged from (-0.08 to -0.1387 eV). It was shown that mountain water is among the most important factors for human longevity and human health. The variety of ions (K + , Na + , Ca 2+ , Mg 2+ , Mn 2+ , Fe 2+ , Fe 3+ , Zn 2+ , SO4 2-, Cl -, HCO3 -, CO3 2-), the chemical-physical parameters (pH, electroconductivity) and the decreased content of deuterium in studied water samples renders beneficial effects of these types of water on human health. We are applying the conclusions for the effects of mountain water on human health and longevity as base * Corresponding author E-mail addresses: mbioph@abv.bg (I. Ignatov) European Journal of Medicine, 2018, 6(1) ...

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Section: Effects Of Magnesium and Selenium Vitamins C And E In Vita supporting

confidence: 71%

VITA Intense – Product with Negative Oxidation-reduction Potential (ORP) as Important Quality for Antioxidant and Inhibition Growth of Tumor Cells Effects. Anti Aging Effects

Ignatov¹,

Pesheva²

2018

European Journal of Medicine

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“…As shown by previous studies, 48,52 the SCC-DFTB method underestimates the dimerization energy of water compared to the results at the MP2 level, which has been attributed to the structural differences between the dimers. Here, the heat of vaporization energy is calculated in accord with the approach of Maupin et al 48 .…”

Section: Energetic and Dynamic Propertiesmentioning

confidence: 66%

“…As liquid water has been studied both theoretically and experimentally, 48,[50][51][52][53] it is an important test case for the new DXL-BOMD algorithm. The results on liquid water system are complementary to those presented in Secs.…”

Section: Liquid Watermentioning

confidence: 99%

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method

Zheng

Niklasson

Karplus

2011

The Journal of Chemical Physics

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An important element determining the time requirements of Born-Oppenheimer molecular dynamics (BOMD) is the convergence rate of the self-consistent solution of Roothaan equations (SCF). We show here that improved convergence and dynamics stability can be achieved by use of a Lagrangian formalism of BOMD with dissipation (DXL-BOMD). In the DXL-BOMD algorithm, an auxiliary electronic variable (e.g., the electron density or Fock matrix) is propagated and a dissipative force is added in the propagation to maintain the stability of the dynamics. Implementation of the approach in the self-consistent charge density functional tight-binding method makes possible simulations that are several hundred picoseconds in lengths, in contrast to earlier DFT-based BOMD calculations, which have been limited to tens of picoseconds or less. The increase in the simulation time results in a more meaningful evaluation of the DXL-BOMD method. A comparison is made of the number of iterations (and time) required for convergence of the SCF with DXL-BOMD and a standard method (starting with a zero charge guess for all atoms at each step), which gives accurate propagation with reasonable SCF convergence criteria. From tests using NVE simulations of C 2 F 4 and 20 neutral amino acid molecules in the gas phase, it is found that DXL-BOMD can improve SCF convergence by up to a factor of two over the standard method. Corresponding results are obtained in simulations of 32 water molecules in a periodic box. Linear response theory is used to analyze the relationship between the energy drift and the correlation of geometry propagation errors.

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“…Other structures with n = 9, 11, 13, 14, 17, 18 and 19 evidently have a mixed composition. Large tetrahedron clusters as (H2O)196, (H2O)224, (H2O)252 (Figure 10) composed from the smaller ones formed a vertex of a (H2O)14 tetrahedron are also described [32]. Figure 10.…”

Section: O Hydrogen Bonds In the Associates -E (Ev) The Vertical Axmentioning

confidence: 95%

“…Figure 10. Tetrahedron water clusters (H2O)n with different symmetry (n = 196, 224, 252) [32] It is reasonable that the structure of liquid water should be related to the structure of hexagonal ice, formed from H2O tetrahedrons, which exist under atmospheric pressure. In the computer simulation H2O tetrahedrons grouped together, to form a variety of 3D-spatial and 1D, 2D-planar structures, the most common of which is hexagonal structure where 6 H2O molecules (tetrahedrons) are combined into a ring.…”

Section: O Hydrogen Bonds In the Associates -E (Ev) The Vertical Axmentioning

confidence: 99%

Structural Mathematical Models of Water Clusters Regarding the Energy of Hydrogen Bonding

Ignatov¹,

Mosin²

2015

Nanotechnology Research and Practice

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In this review it is reported about the research on the structure of intermolecular water cyclic associates (clusters) with general formula (Н2О)n and their charged ionic clusters [(Н2О)n] + and [(Н2О)n] -by means of computer modeling and spectroscopy methods as 1 Н-NMR, IR-spectroscopy, DNES, EXAFS-spectroscopy, X-Ray and neurons diffraction. The computer calculation of polyhedral nanoclusters (Н2О)n, where n = 3-20 are carried out. Based on this data the main structural mathematical models describing water structure (quasicrystalline, continious, fractal, fractal-clathrate) have been examined and some important physical characteristics were obtained. The average energy of hydrogen bonding (EH…O) between Н2О molecules in the process of cluster formation was measured by the DNES method compiles -0,1067±0,0011 eV. It was also shown that water clusters formed from 2 H2О were more stable, than those ones from Н2О due to isotopic effects of deuterium.Keywords: hydrogen bond; water; structure; clusters. IntroductionWater with its anomalous physical and chemical properties outranks all other natural substances on the Earth. The ancient philosophers considered water as the most important component of the matter. It performs a vital role in numerous biochemical and metabolic processes occurring in cells with participation of water, being a universal polar solvent for hydrophilic molecules having an affinity for water. Hydroxyl groups (-OH) in H2O molecule, are polar and therefore hydrophilic. Moreover water act as a reagent for a big number of chemical reactions (hydrolysis, oxidation-reduction reactions). In chemical processes water due to its high ionizing ability possesses strong amphoteric properties, and can act both as an acid and a base in reactions of chemical exchange.

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Application of the SCC-DFTB Method to H⁺(H₂O)₆, H⁺(H₂O)₂₁, and H⁺(H₂O)₂₂

Cited by 51 publications

References 65 publications

VITA Intense – Product with Negative Oxidation-reduction Potential (ORP) as Important Quality for Antioxidant and Inhibition Growth of Tumor Cells Effects. Anti Aging Effects

VITA Intense – Product with Negative Oxidation-reduction Potential (ORP) as Important Quality for Antioxidant and Inhibition Growth of Tumor Cells Effects. Anti Aging Effects

Lagrangian formulation with dissipation of Born-Oppenheimer molecular dynamics using the density-functional tight-binding method

Structural Mathematical Models of Water Clusters Regarding the Energy of Hydrogen Bonding

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