Dr. Viorel Chihaia (brainmap code U-1700-028N-9263) graduated the Physics Faculty of Bucharest University in 1989 and received the Ph.D. degree in chemistry in 1999 from the Institute of Physical Chemistry “Ilie Murgulescu” of Romanian Academy, Bucharest, Romania (IPC). Since October 1990 he has been employed at IPC, where he is currently a senior researcher 2. During this period he worked also abroad at several institutions: Keimyung University, Taegu, Korea (2000), Göttingen University, Germany (2001-2004), Institute of Atomic and Molecular Sciences, Academia Sinica, Taiwan (2010), Jülich Supercomputing Centre, Forschungszentrum Jülich, Germany (2011-2015). He has conducted (six) and participated to (eight) in national and international scientific projects.
Science & Technology Development Journal - Engineering and Technology
Solving the problem of the environment related to CO2 emission is an urgent and challenging task ... more Solving the problem of the environment related to CO2 emission is an urgent and challenging task to prevent the escalation of climate change, which is due to increasing energy demand from fossil fuels and industrial activities. Using graphene to capture CO2 gas is of great interest to mitigate global warming, where CO2 capture by doped graphene has been shown to significantly improve the CO2 adsorption capacity compared to that of pure graphene. In particular, N-doped graphene is a unique structure that was suggested for CO2 capture by the adsorption phenomenon. However, there is no research available to clarify nitrogen doping concentration in graphene on CO2 adsorption. Therefore, this work has been devoted to elucidating the problem using the density functional theory method considering van der Waals interaction. We showed that increasing the doping content of nitrogen by 3.1, 6.3, 9.4, and 12.5% will increase the CO2 adsorption energy, monotonically for N content below 9.4% and ...
Improving the slow kinetics of the oxygen reduction reaction (ORR) on the cathode of the proton e... more Improving the slow kinetics of the oxygen reduction reaction (ORR) on the cathode of the proton exchange membrane fuel cells to achieve the performance at a practical level is an important task. PdCo alloys appeared as a promising electrocatalyst. Much attention has been devoted to the study of the effects of the Co content on the ORR activity of PdCo films and PdCo/C nanoparticles where the Co atoms can be at the topmost surface layer. While Pd-skin/PdCo alloys with the topmost layer formed only by Pd have been proved to provide a very high ORR activity and high durability, no researches are available in the literature for the effects of the Co content on the ORR activity of Pd-skin/PdCo alloys. Hence, the effects of the Co content on the ORR activity of Pd-skin/PdCo alloys are clarified in this work by using the density functional theory calculations and Norskov’s thermodynamic model. Our results predicted that the ORR activity increases monotonically with the increase of the Co content. This behavior i...
The paper describes the studies started by an inter-disciplinary team in finding a disinfection m... more The paper describes the studies started by an inter-disciplinary team in finding a disinfection method using a coating with photocatalytically activated antimicrobial properties by visible spectrum radiation. An own method of preparation led to the obtaining of a photocatalytic pigment based on copper-doped titanium dioxide to move the activation spectrum to the visible range. The preparation method was designed so as to allow transposition into industrial production. The demonstration and measurement of the photocatalytic effect for certification as an industrial product was done based on an adapted method, starting from two existing standards. A washable paint containing the photocatalytic pigment was tested "in situ", the results demonstrating the reduction of microbial load. The paper is based on current knowledge about light-activated antimicrobiological agents (LAAs) in an attempt to further the study of visible spectrum radiation, which in combination with a series ...
Journal of Theoretical and Computational Chemistry, Jun 1, 2004
This work signifies the next step in our way in the magnetic properties simulation of spin cluste... more This work signifies the next step in our way in the magnetic properties simulation of spin clusters and extended networks containing quantum spins, by original FORTRAN codes based on Heisenberg–Dirac–VanVleck (HDVV) or Ising approaches, using Full Diagonalization Heisenberg Matrix (FDHM) or Monte Carlo–Metropolis (MCM) procedure, respectively. We present the results of magnetic Monte Carlo studies on a magnetite type lattice, Ising model ferrimagnet that provide insight into the exchange interactions involved in Cubic Ferrospinels. We have demonstrated that a comparatively simple model can reproduce ferrimagnetic behavior of ferrospinels, particularly for magnetite.
Molecular dynamics simulation has been performed to study the structure of water-methanol mixture... more Molecular dynamics simulation has been performed to study the structure of water-methanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol and water exhibit extended structures in solution. At low methanol concentration the water molecules form a percolated network, the methanol molecules are incorporated as monomers or short chains and together form a percolated system. In methanol-rich mixtures short water chains and longer methanol chains build up the hydrogen-bonded clusters in the system. On the basis of the statistical analysis of configurations obtained from molecular dynamics simulation it has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures. This finding can be explained by the presence of microscopic configurational inhomogeneity in water-methanol mixtures.
Molecular dynamics simulations have been performed for liquid formamide using two different types... more Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement for both models examined has been found, but in the hydrogen bonded region (2.9 Å) the Cordeiro model shows a slightly better fit. Besides the evaluation of partial radial distribution functions, orientational correlation functions and energy distribution functions, describing the hydrogen bonded structure, have been calculated based on the statistical analysis of configurations, resulting into a new insight in the clustering properties and topology of hydrogen bonded network. It has been shown that in liquid formamide exists a continuous hydrogen bonded network and from the analysis of the distribution of small rings revealed the ring size distribution in liquid formamide. Our study resulted that the ring size distribution of the hydrogen bonded liquid formamide shows a broad distribution with a maximum around 11. It has been found that the topology in formamide is significantly different than in water.
Science & Technology Development Journal - Engineering and Technology
Solving the problem of the environment related to CO2 emission is an urgent and challenging task ... more Solving the problem of the environment related to CO2 emission is an urgent and challenging task to prevent the escalation of climate change, which is due to increasing energy demand from fossil fuels and industrial activities. Using graphene to capture CO2 gas is of great interest to mitigate global warming, where CO2 capture by doped graphene has been shown to significantly improve the CO2 adsorption capacity compared to that of pure graphene. In particular, N-doped graphene is a unique structure that was suggested for CO2 capture by the adsorption phenomenon. However, there is no research available to clarify nitrogen doping concentration in graphene on CO2 adsorption. Therefore, this work has been devoted to elucidating the problem using the density functional theory method considering van der Waals interaction. We showed that increasing the doping content of nitrogen by 3.1, 6.3, 9.4, and 12.5% will increase the CO2 adsorption energy, monotonically for N content below 9.4% and ...
Improving the slow kinetics of the oxygen reduction reaction (ORR) on the cathode of the proton e... more Improving the slow kinetics of the oxygen reduction reaction (ORR) on the cathode of the proton exchange membrane fuel cells to achieve the performance at a practical level is an important task. PdCo alloys appeared as a promising electrocatalyst. Much attention has been devoted to the study of the effects of the Co content on the ORR activity of PdCo films and PdCo/C nanoparticles where the Co atoms can be at the topmost surface layer. While Pd-skin/PdCo alloys with the topmost layer formed only by Pd have been proved to provide a very high ORR activity and high durability, no researches are available in the literature for the effects of the Co content on the ORR activity of Pd-skin/PdCo alloys. Hence, the effects of the Co content on the ORR activity of Pd-skin/PdCo alloys are clarified in this work by using the density functional theory calculations and Norskov’s thermodynamic model. Our results predicted that the ORR activity increases monotonically with the increase of the Co content. This behavior i...
The paper describes the studies started by an inter-disciplinary team in finding a disinfection m... more The paper describes the studies started by an inter-disciplinary team in finding a disinfection method using a coating with photocatalytically activated antimicrobial properties by visible spectrum radiation. An own method of preparation led to the obtaining of a photocatalytic pigment based on copper-doped titanium dioxide to move the activation spectrum to the visible range. The preparation method was designed so as to allow transposition into industrial production. The demonstration and measurement of the photocatalytic effect for certification as an industrial product was done based on an adapted method, starting from two existing standards. A washable paint containing the photocatalytic pigment was tested "in situ", the results demonstrating the reduction of microbial load. The paper is based on current knowledge about light-activated antimicrobiological agents (LAAs) in an attempt to further the study of visible spectrum radiation, which in combination with a series ...
Journal of Theoretical and Computational Chemistry, Jun 1, 2004
This work signifies the next step in our way in the magnetic properties simulation of spin cluste... more This work signifies the next step in our way in the magnetic properties simulation of spin clusters and extended networks containing quantum spins, by original FORTRAN codes based on Heisenberg–Dirac–VanVleck (HDVV) or Ising approaches, using Full Diagonalization Heisenberg Matrix (FDHM) or Monte Carlo–Metropolis (MCM) procedure, respectively. We present the results of magnetic Monte Carlo studies on a magnetite type lattice, Ising model ferrimagnet that provide insight into the exchange interactions involved in Cubic Ferrospinels. We have demonstrated that a comparatively simple model can reproduce ferrimagnetic behavior of ferrospinels, particularly for magnetite.
Molecular dynamics simulation has been performed to study the structure of water-methanol mixture... more Molecular dynamics simulation has been performed to study the structure of water-methanol mixtures. Besides the evaluation of partial radial distribution functions describing the hydrogen-bonded structure of the mixtures with different composition, the statistical analysis of configurations was introduced resulting in a new insight in the clustering properties and topology of hydrogen-bonded network. The results have shown that mixtures of methanol and water exhibit extended structures in solution. At low methanol concentration the water molecules form a percolated network, the methanol molecules are incorporated as monomers or short chains and together form a percolated system. In methanol-rich mixtures short water chains and longer methanol chains build up the hydrogen-bonded clusters in the system. On the basis of the statistical analysis of configurations obtained from molecular dynamics simulation it has been found that more methanol molecules are connected to non-cyclic entities, while more water molecules form rings that might have been predicted on the basis of the stoichiometry of the mixtures. This finding can be explained by the presence of microscopic configurational inhomogeneity in water-methanol mixtures.
Molecular dynamics simulations have been performed for liquid formamide using two different types... more Molecular dynamics simulations have been performed for liquid formamide using two different types of potential model (OPLS, Cordeiro). The structural results obtained from simulation were compared to experimental (x-ray and neutron diffraction measurements) outcomes. A generally good agreement for both models examined has been found, but in the hydrogen bonded region (2.9 Å) the Cordeiro model shows a slightly better fit. Besides the evaluation of partial radial distribution functions, orientational correlation functions and energy distribution functions, describing the hydrogen bonded structure, have been calculated based on the statistical analysis of configurations, resulting into a new insight in the clustering properties and topology of hydrogen bonded network. It has been shown that in liquid formamide exists a continuous hydrogen bonded network and from the analysis of the distribution of small rings revealed the ring size distribution in liquid formamide. Our study resulted that the ring size distribution of the hydrogen bonded liquid formamide shows a broad distribution with a maximum around 11. It has been found that the topology in formamide is significantly different than in water.
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