Activation energy calculations for formamide-TiO2 and formamide-pt interactions in the presence of water

E. Dushanov, Kh Kholmurodov, Kenji Yasuoka

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide-water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide-water-anatase and formamide-water-platinum systems are compared. A comparative analysis is performed of the behavior of formamide-water and ethanol-water interaction on the same (anatase and platinum) surfaces.

Original languageEnglish
Pages (from-to)33-43
Number of pages11
JournalOpen Biochemistry Journal
Volume7
Issue number1
DOIs
Publication statusPublished - 2013

Fingerprint

Activation energy
Water
Platinum
Prebiotics
Phosphorylation
Molecules
formamide
Energy barriers
Molecular Dynamics Simulation
Interfacial energy
Heating
Molecular dynamics
Ethanol
Catalysts
Temperature
titanium dioxide

Keywords

  • Activation energy
  • Catalysts
  • Formamide molecule
  • MD simulations
  • Surface
  • Water

ASJC Scopus subject areas

  • Biochemistry, Genetics and Molecular Biology(all)

Cite this

Activation energy calculations for formamide-TiO2 and formamide-pt interactions in the presence of water. / Dushanov, E.; Kholmurodov, Kh; Yasuoka, Kenji.

In: Open Biochemistry Journal, Vol. 7, No. 1, 2013, p. 33-43.

Research output: Contribution to journalArticle

@article{74eb06fe0f114a20a2fb9cf6888d499f,
title = "Activation energy calculations for formamide-TiO2 and formamide-pt interactions in the presence of water",
abstract = "Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide-water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide-water-anatase and formamide-water-platinum systems are compared. A comparative analysis is performed of the behavior of formamide-water and ethanol-water interaction on the same (anatase and platinum) surfaces.",
keywords = "Activation energy, Catalysts, Formamide molecule, MD simulations, Surface, Water",
author = "E. Dushanov and Kh Kholmurodov and Kenji Yasuoka",
year = "2013",
doi = "10.2174/1874091X01307010033",
language = "English",
volume = "7",
pages = "33--43",
journal = "Open Biochemistry Journal",
issn = "1874-091X",
publisher = "Bentham Science Publishers B.V.",
number = "1",

}

TY - JOUR

T1 - Activation energy calculations for formamide-TiO2 and formamide-pt interactions in the presence of water

AU - Dushanov, E.

AU - Kholmurodov, Kh

AU - Yasuoka, Kenji

PY - 2013

Y1 - 2013

N2 - Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide-water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide-water-anatase and formamide-water-platinum systems are compared. A comparative analysis is performed of the behavior of formamide-water and ethanol-water interaction on the same (anatase and platinum) surfaces.

AB - Formamide contains the four elements (C, H, O, and N) most required for life and it is attractive as a potential prebiotic starting material for nucleobase synthesis. In the presence of catalysts (for example, TiO2) and with moderate heating, formamide can pass surface energy barriers, yielding a complete set of nucleic bases and acyclonucleosides, and favoring both phosphorylations and transphosphorylations necessary for life. In the reaction mechanism, interaction with water seems to be an essential factor for the formamide molecule to function. In this paper, a formamide-water solution on a TiO$_2$ (anatase) surface is simulated using the molecular dynamics method, and activation energy calculations are performed for the temperature range of T = 250 K to T = 400 K. A correlation is established between the diffusion and density profiles for the formamide and water molecules on an anatase surface. Also, the calculated activation energies of the formamide-water-anatase and formamide-water-platinum systems are compared. A comparative analysis is performed of the behavior of formamide-water and ethanol-water interaction on the same (anatase and platinum) surfaces.

KW - Activation energy

KW - Catalysts

KW - Formamide molecule

KW - MD simulations

KW - Surface

KW - Water

UR - http://www.scopus.com/inward/record.url?scp=84876131926&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84876131926&partnerID=8YFLogxK

U2 - 10.2174/1874091X01307010033

DO - 10.2174/1874091X01307010033

M3 - Article

VL - 7

SP - 33

EP - 43

JO - Open Biochemistry Journal

JF - Open Biochemistry Journal

SN - 1874-091X

IS - 1

ER -