Water: A Complex Liquidim.ufrj.br/~coloquiomea/apresentacoes/barbosa.pdf · 2013-09-09 · What is...
Transcript of Water: A Complex Liquidim.ufrj.br/~coloquiomea/apresentacoes/barbosa.pdf · 2013-09-09 · What is...
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Water: A Complex Liquid
Marcia C. Barbosa
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What is the mistery?
Why should we care?
What are the clues?
What is our hypothesis?
What are our results?
What do we predict?
Conclusions
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Our Group
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What is the mistery?M. Chaplin, Water structure and science (2010).
Such a simple liquid
69 anomalies
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Specific Heatmethanol: Lombari, Ferrari, Salvetti, CPL 300 (99)
◮ CP = {dQdT
}P
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Compressibilitywater: Speedy, Angell, JCP 65, 351 (76)
toluene: Minassian, Bouzar, Alba, JPC 92, 487 (88)
◮ KT = − 1V{∂V
∂P}T
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Thermal ExpansionKell, J. Chem. Eng. Data 20, 97 (75)
◮ αP = 1V{∂V
∂T}P
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DensityKell, J. Chem. Eng. Data 12, 66 (67)
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DiffusionAngell, Finch, Bach 65, 3063 (76)
◮ 〈r(t)r(0)〉 = 6Dt
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Why should we care?
◮ Specific Heat, Thermal Coductivity, High Vaporization Heat –Life
◮ Low Compressibility – More land
◮ Density – Rivers freeze on top
◮ Diffusion anomaly – Transport of nutrients
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What are the clues?
◮ Bonds
◮ Polarizability
◮ Agreggates
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Two Scales
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Specific Heat = Fluctuation in the EntropyStanley, Pramana 53, 53 (99)
◮ Cp ∝ 〈(S − 〈S〉)2〉
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Specific Heat = Fluctuation in the EntropyStanley, Pramana 53, 53 (99)
◮ Cp ∝ 〈(S − 〈S〉)2〉
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Specific Heat = Fluctuation in the Entropy
◮ Cp ∝ 〈(S − 〈S〉)2〉
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Compressibility = Fluctuation in the Volume
◮ KT ∝ 〈(V − 〈V 〉)2〉
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Thermal Expansion = Fluctuation in the Volume andEntropy
◮ α ∝ 〈(S − 〈S〉)(V − 〈V 〉)〉
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Diffusion - SPC/EBerendsen, Grigera, Straatsma, JCP 91, 6269 (87)
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Diffusion - SPC/ENetz, Starr, Stanley, Barbosa JCP 115, 344 (01)
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Rotation Diffusion - SPC/ENetz, Starr, Barbosa, Stanley, JML 101, 159-168 (02)
Mazza, Giovanbaptista, Stanley, Starr, PRE 76, 31203 (07)
◮ Particles make four bonds BUT they have five neighbors!!!
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Frequency - SPC/ENetz, Starr, MCB and Stanley, Physica A 314, 470 (2002)
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Water SPC/EAngell, Finch, Bach 65, 3063 (76)
Netz, Starr, Stanley, Barbosa JCP 115, 344 (01)
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Two Length Scales Potential
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Structure
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Structure
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Effective Potential
◮ Radial Distribution Function of WATER:
◮ Ornstein-Zernike Equation:
h(r) = g(r) − 1 = c(r) + ρ
∫c(r − r ′)h(r ′)dr ′
◮ Hypernetted Chain Approximation (HNC):
U(r) = kBT{g(r) − 1 − ln[g(r)] − c(r)}
σo = 2, 86× 10−10
m
ǫ = 0, 006kcal
mol
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Effective PotentialBarraz, Salcedo, Barbosa, JCP 131, 094504 (09)
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Phase Diagram
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Phase Diagram
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Phase Diagram
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Phase Diagram
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Critical Points
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Critical Points
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Radial Distribution Function
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Radial Distribution Function
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Radial Distribution Function
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Radial Distribution Function
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Rapid Flow in Nanotubes - SimulationsA.B. Farinami, JPCB 115, 12145 (2012)
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Water Channels- What is our Model?
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StructureN. M. Barraz, E. Salcedo and MCB, JCP 135 104507 (2011)
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StructureN. M. Barraz, E. Salcedo and MCB, JCP 135 104507 (2011)
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Effective PotentialA. B. de Oliveira, P. E. Netz, T. Colla and MCB, JCP 124 84505 (2006)
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Model for ConfiningJ. R. Bordin, A. Diehl and MCB, PRE (2013)
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Effective PotentialJ. R. Bordin, A. Diehl and MCB, PRE (2013)
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DiffusionJ. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=10J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=7J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=4J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=2J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=1.5J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=1.25J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=1.25J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Density vs. r - a=1.25J. R. Bordin, A. Diehl and MCB, PRE (2013)
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Flux in NanotubesX. Qin et al, Nanoletters 11, 2173 (2011) - experimental - SPC/E
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Water Channel - Enhancement FlowJ. A. Thomas and A. J. H. McGaughey, Nanoletters 8, 2788 (2008)
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Effective PotentialJ. da Silva and MCB, JCP (2010)
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Model for NanotubesJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Enhancement FlowJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
〈vx〉 = γHP
∆p
LNT
γHP =a2
8η
η =kBT
3πσDx
〈vx〉 = γMD
∆p
LNT
ǫ =γMD
γHP
(1)
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LayersJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Enhancement FlowJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
![Page 61: Water: A Complex Liquidim.ufrj.br/~coloquiomea/apresentacoes/barbosa.pdf · 2013-09-09 · What is the mistery? M. Chaplin, Water structure and science (2010). Such a simple liquid](https://reader033.fdocuments.in/reader033/viewer/2022042310/5ed8650eb7394006ce601cb3/html5/thumbnails/61.jpg)
PotentialJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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LayersJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
![Page 63: Water: A Complex Liquidim.ufrj.br/~coloquiomea/apresentacoes/barbosa.pdf · 2013-09-09 · What is the mistery? M. Chaplin, Water structure and science (2010). Such a simple liquid](https://reader033.fdocuments.in/reader033/viewer/2022042310/5ed8650eb7394006ce601cb3/html5/thumbnails/63.jpg)
Enhancement FlowJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
![Page 64: Water: A Complex Liquidim.ufrj.br/~coloquiomea/apresentacoes/barbosa.pdf · 2013-09-09 · What is the mistery? M. Chaplin, Water structure and science (2010). Such a simple liquid](https://reader033.fdocuments.in/reader033/viewer/2022042310/5ed8650eb7394006ce601cb3/html5/thumbnails/64.jpg)
Distribution - AttractiveJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Distribution - RepulsiveJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Density - AttractiveJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Density - RepulsiveJ. R. Bordin, A. Diehl and MCB, JPCB (2013)
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Conclusions
◮ Effective Model Reproduces the Thermodynamic Anomalies ofWater
◮ Effective Model Reproduces the Dynamic Anomalies of Water