AustralieFrV1, PascalFrancis, Curation, bibRecord, 004364

A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates

Identifieur interne : 004364 ( PascalFrancis/Curation ); précédent : 004363; suivant : 004365

A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates

Auteurs : M. Alberti [Espagne] ; N. Faginas Lago [Italie] ; A. Lagana [Italie] ; F. Pirani [Italie]

Source :

PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.

RBID : Pascal:11-0291069

Descripteurs français

Pascal (Inist)
- Potentiel intermoléculaire, Méthode dynamique moléculaire, Agrégat, Dimère, Electrostatique, Dipôle, Potentiel effectif, Potentiel paire, Eau, Polarisabilité, Particule, Transfert charge, Distribution, Calcul ab initio, Potentiel modèle, Liaison hydrogène, Etude théorique, 3115Q, 3115A.
Wicri :
- topic : Eau.

English descriptors

KwdEn :
- Ab initio calculations, Aggregate, Charge transfer, Dimer, Dipole, Distribution, Effective potential, Electrostatics, Hydrogen bond, Intermolecular potential, Model potential, Molecular dynamics method, Pair potential, Particle, Polarizability, Theoretical study, Water.

Abstract

A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H₂O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the N-methylacetamide molecule and to a single interaction center placed on the water molecule. The characteristic of this pair potential relies on a mix of transferable and non-transferable descriptions of the parameters. The first set of parameters has a structural connotation bearing a site-site interaction nature and exploiting the molecular polarizability decomposability. The second one, depending on the particles clustering and charge distribution and transfer, bears a delocalized and ambient bulk nature. This choice has been tested against ab initio calculations and molecular dynamics simulations. The results show that the model potential is appropriate for describing the energetic of the various stable configurations of NMA-NMA and NMA-H₂O weakly interacting aggregates, including the formation of hydrogen bonds.

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A08	`01`	`1`	`ENG`	`@1 A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H₂O aggregates`
A09	`01`	`1`	`ENG`	`@1 Molecular Collision Dynamics`
A11	`01`	`1`		`@1 ALBERTI (M.)`
A11	`02`	`1`		`@1 FAGINAS LAGO (N.)`
A11	`03`	`1`		`@1 LAGANA (A.)`
A11	`04`	`1`		`@1 PIRANI (F.)`
A12	`01`	`1`		`@1 CASAVECCHIA (Piergiorgio) @9 ed.`
A12	`02`	`1`		`@1 BROUARD (Mark) @9 ed.`
A12	`03`	`1`		`@1 COSTES (Michel) @9 ed.`
A12	`04`	`1`		`@1 NESBITT (David) @9 ed.`
A12	`05`	`1`		`@1 BIESKE (Evan) @9 ed.`
A12	`06`	`1`		`@1 KABLE (Scott) @9 ed.`
A14	`01`			`@1 IQTCUB, Departament de Química Física, Universitat de Barcelona @2 Barcelona @3 ESP @Z 1 aut.`
A14	`02`			`@1 Dipartimento di Chimica, Università di Perugia @2 Perugia @3 ITA @Z 2 aut. @Z 3 aut. @Z 4 aut.`
A15	`01`			`@1 Università degli Studi di Perugia, Dipartimento di Chimica, via Elce dio Sotto, 8 @2 06123 Perugia @3 ITA @Z 1 aut.`
A15	`02`			`@1 Oxford University, Department of Chemistry, The Physical and Theoretical Chemistry Laboratory, South Parks Road @2 Oxford, OX1 3QZ @3 GBR @Z 2 aut.`
A15	`03`			`@1 Université Bordeaux 1/CNRS UMR 5255, Institut des Sciences Moléculaires @2 33405 Talence @3 FRA @Z 3 aut.`
A15	`04`			`@1 JILA/NIST, Department of Chemistry and Biochemistry, University of Colorado, @2 Boulder, CO, 80309 @3 USA @Z 4 aut.`
A15	`05`			`@1 University of Melbourne, School of Chemistry @3 AUS @Z 5 aut.`
A15	`06`			`@1 University of Sydney, School of Chemistry @3 AUS @Z 6 aut.`
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A23	`01`			`@0 ENG`
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C01	`01`		`ENG`	@0 A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H₂O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the N-methylacetamide molecule and to a single interaction center placed on the water molecule. The characteristic of this pair potential relies on a mix of transferable and non-transferable descriptions of the parameters. The first set of parameters has a structural connotation bearing a site-site interaction nature and exploiting the molecular polarizability decomposability. The second one, depending on the particles clustering and charge distribution and transfer, bears a delocalized and ambient bulk nature. This choice has been tested against ab initio calculations and molecular dynamics simulations. The results show that the model potential is appropriate for describing the energetic of the various stable configurations of NMA-NMA and NMA-H₂O weakly interacting aggregates, including the formation of hydrogen bonds.
C02	`01`	`X`		`@0 001C01`
C03	`01`	`X`	`FRE`	`@0 Potentiel intermoléculaire @5 01`
C03	`01`	`X`	`ENG`	`@0 Intermolecular potential @5 01`
C03	`01`	`X`	`SPA`	`@0 Potencial intermolecular @5 01`
C03	`02`	`X`	`FRE`	`@0 Méthode dynamique moléculaire @5 02`
C03	`02`	`X`	`ENG`	`@0 Molecular dynamics method @5 02`
C03	`02`	`X`	`SPA`	`@0 Método dinámico molecular @5 02`
C03	`03`	`X`	`FRE`	`@0 Agrégat @5 03`
C03	`03`	`X`	`ENG`	`@0 Aggregate @5 03`
C03	`03`	`X`	`SPA`	`@0 Agregado @5 03`
C03	`04`	`X`	`FRE`	`@0 Dimère @5 04`
C03	`04`	`X`	`ENG`	`@0 Dimer @5 04`
C03	`04`	`X`	`SPA`	`@0 Dímero @5 04`
C03	`05`	`X`	`FRE`	`@0 Electrostatique @5 05`
C03	`05`	`X`	`ENG`	`@0 Electrostatics @5 05`
C03	`05`	`X`	`SPA`	`@0 Electroestática @5 05`
C03	`06`	`X`	`FRE`	`@0 Dipôle @5 06`
C03	`06`	`X`	`ENG`	`@0 Dipole @5 06`
C03	`06`	`X`	`SPA`	`@0 Dipolo @5 06`
C03	`07`	`X`	`FRE`	`@0 Potentiel effectif @5 07`
C03	`07`	`X`	`ENG`	`@0 Effective potential @5 07`
C03	`07`	`X`	`SPA`	`@0 Potencial efectivo @5 07`
C03	`08`	`X`	`FRE`	`@0 Potentiel paire @5 08`
C03	`08`	`X`	`ENG`	`@0 Pair potential @5 08`
C03	`08`	`X`	`SPA`	`@0 Potencial par @5 08`
C03	`09`	`X`	`FRE`	`@0 Eau @5 09`
C03	`09`	`X`	`ENG`	`@0 Water @5 09`
C03	`09`	`X`	`SPA`	`@0 Agua @5 09`
C03	`10`	`X`	`FRE`	`@0 Polarisabilité @5 10`
C03	`10`	`X`	`ENG`	`@0 Polarizability @5 10`
C03	`10`	`X`	`SPA`	`@0 Polarizabilidad @5 10`
C03	`11`	`X`	`FRE`	`@0 Particule @2 FX @5 11`
C03	`11`	`X`	`ENG`	`@0 Particle @2 FX @5 11`
C03	`11`	`X`	`SPA`	`@0 Partícula @2 FX @5 11`
C03	`12`	`X`	`FRE`	`@0 Transfert charge @5 12`
C03	`12`	`X`	`ENG`	`@0 Charge transfer @5 12`
C03	`12`	`X`	`SPA`	`@0 Transferencia carga @5 12`
C03	`13`	`X`	`FRE`	`@0 Distribution @5 13`
C03	`13`	`X`	`ENG`	`@0 Distribution @5 13`
C03	`13`	`X`	`SPA`	`@0 Distribución @5 13`
C03	`14`	`3`	`FRE`	`@0 Calcul ab initio @5 14`
C03	`14`	`3`	`ENG`	`@0 Ab initio calculations @5 14`
C03	`15`	`X`	`FRE`	`@0 Potentiel modèle @5 15`
C03	`15`	`X`	`ENG`	`@0 Model potential @5 15`
C03	`15`	`X`	`SPA`	`@0 Potencial modelo @5 15`
C03	`16`	`X`	`FRE`	`@0 Liaison hydrogène @5 16`
C03	`16`	`X`	`ENG`	`@0 Hydrogen bond @5 16`
C03	`16`	`X`	`SPA`	`@0 Enlace hidrógeno @5 16`
C03	`17`	`X`	`FRE`	`@0 Etude théorique @5 17`
C03	`17`	`X`	`ENG`	`@0 Theoretical study @5 17`
C03	`17`	`X`	`SPA`	`@0 Estudio teórico @5 17`
C03	`18`	`X`	`FRE`	`@0 3115Q @4 INC @5 32`
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N21				`@1 192`
N44	`01`			`@1 OTO`
N82				`@1 OTO`

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Le document en format XML

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<front><div type="abstract" xml:lang="en">A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H<sub>2</sub>
O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the N-methylacetamide molecule and to a single interaction center placed on the water molecule. The characteristic of this pair potential relies on a mix of transferable and non-transferable descriptions of the parameters. The first set of parameters has a structural connotation bearing a site-site interaction nature and exploiting the molecular polarizability decomposability. The second one, depending on the particles clustering and charge distribution and transfer, bears a delocalized and ambient bulk nature. This choice has been tested against ab initio calculations and molecular dynamics simulations. The results show that the model potential is appropriate for describing the energetic of the various stable configurations of NMA-NMA and NMA-H<sub>2</sub>
O weakly interacting aggregates, including the formation of hydrogen bonds.</div>
</front>
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<fA08 i1="01" i2="1" l="ENG"><s1>A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H<sub>2</sub>
O aggregates</s1>
</fA08>
<fA09 i1="01" i2="1" l="ENG"><s1>Molecular Collision Dynamics</s1>
</fA09>
<fA11 i1="01" i2="1"><s1>ALBERTI (M.)</s1>
</fA11>
<fA11 i1="02" i2="1"><s1>FAGINAS LAGO (N.)</s1>
</fA11>
<fA11 i1="03" i2="1"><s1>LAGANA (A.)</s1>
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<fA11 i1="04" i2="1"><s1>PIRANI (F.)</s1>
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<fA12 i1="01" i2="1"><s1>CASAVECCHIA (Piergiorgio)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="02" i2="1"><s1>BROUARD (Mark)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="03" i2="1"><s1>COSTES (Michel)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="04" i2="1"><s1>NESBITT (David)</s1>
<s9>ed.</s9>
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<fA12 i1="05" i2="1"><s1>BIESKE (Evan)</s1>
<s9>ed.</s9>
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<fA12 i1="06" i2="1"><s1>KABLE (Scott)</s1>
<s9>ed.</s9>
</fA12>
<fA14 i1="01"><s1>IQTCUB, Departament de Química Física, Universitat de Barcelona</s1>
<s2>Barcelona</s2>
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<sZ>3 aut.</sZ>
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<fA15 i1="01"><s1>Università degli Studi di Perugia, Dipartimento di Chimica, via Elce dio Sotto, 8</s1>
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<s3>ITA</s3>
<sZ>1 aut.</sZ>
</fA15>
<fA15 i1="02"><s1>Oxford University, Department of Chemistry, The Physical and Theoretical Chemistry Laboratory, South Parks Road</s1>
<s2>Oxford, OX1 3QZ</s2>
<s3>GBR</s3>
<sZ>2 aut.</sZ>
</fA15>
<fA15 i1="03"><s1>Université Bordeaux 1/CNRS UMR 5255, Institut des Sciences Moléculaires</s1>
<s2>33405 Talence</s2>
<s3>FRA</s3>
<sZ>3 aut.</sZ>
</fA15>
<fA15 i1="04"><s1>JILA/NIST, Department of Chemistry and Biochemistry, University of Colorado,</s1>
<s2>Boulder, CO, 80309</s2>
<s3>USA</s3>
<sZ>4 aut.</sZ>
</fA15>
<fA15 i1="05"><s1>University of Melbourne, School of Chemistry</s1>
<s3>AUS</s3>
<sZ>5 aut.</sZ>
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<fA15 i1="06"><s1>University of Sydney, School of Chemistry</s1>
<s3>AUS</s3>
<sZ>6 aut.</sZ>
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</fA66>
<fC01 i1="01" l="ENG"><s0>A recently formulated intermolecular potential has been adapted to describe the interaction of the N-methylacetamide (NMA) dimer and of the NMA-H<sub>2</sub>
O adduct. The pure electrostatic component of the intermolecular potential functional representation is as usual expressed in terms of a set of punctual charges distributed over the molecular frames, consistently with the permanent molecular dipole values. In contrast, the remainder of the intermolecular potential is expressed in terms of Improved Lennard Jones effective pair potential functions, referred to multiple interaction centers (or sites) placed on the N-methylacetamide molecule and to a single interaction center placed on the water molecule. The characteristic of this pair potential relies on a mix of transferable and non-transferable descriptions of the parameters. The first set of parameters has a structural connotation bearing a site-site interaction nature and exploiting the molecular polarizability decomposability. The second one, depending on the particles clustering and charge distribution and transfer, bears a delocalized and ambient bulk nature. This choice has been tested against ab initio calculations and molecular dynamics simulations. The results show that the model potential is appropriate for describing the energetic of the various stable configurations of NMA-NMA and NMA-H<sub>2</sub>
O weakly interacting aggregates, including the formation of hydrogen bonds.</s0>
</fC01>
<fC02 i1="01" i2="X"><s0>001C01</s0>
</fC02>
<fC03 i1="01" i2="X" l="FRE"><s0>Potentiel intermoléculaire</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="ENG"><s0>Intermolecular potential</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="SPA"><s0>Potencial intermolecular</s0>
<s5>01</s5>
</fC03>
<fC03 i1="02" i2="X" l="FRE"><s0>Méthode dynamique moléculaire</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="ENG"><s0>Molecular dynamics method</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="SPA"><s0>Método dinámico molecular</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="X" l="FRE"><s0>Agrégat</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="ENG"><s0>Aggregate</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="SPA"><s0>Agregado</s0>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="X" l="FRE"><s0>Dimère</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="ENG"><s0>Dimer</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="SPA"><s0>Dímero</s0>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Electrostatique</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Electrostatics</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Electroestática</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Dipôle</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Dipole</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Dipolo</s0>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Potentiel effectif</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Effective potential</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Potencial efectivo</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Potentiel paire</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Pair potential</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Potencial par</s0>
<s5>08</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Eau</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="ENG"><s0>Water</s0>
<s5>09</s5>
</fC03>
<fC03 i1="09" i2="X" l="SPA"><s0>Agua</s0>
<s5>09</s5>
</fC03>
<fC03 i1="10" i2="X" l="FRE"><s0>Polarisabilité</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="ENG"><s0>Polarizability</s0>
<s5>10</s5>
</fC03>
<fC03 i1="10" i2="X" l="SPA"><s0>Polarizabilidad</s0>
<s5>10</s5>
</fC03>
<fC03 i1="11" i2="X" l="FRE"><s0>Particule</s0>
<s2>FX</s2>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="ENG"><s0>Particle</s0>
<s2>FX</s2>
<s5>11</s5>
</fC03>
<fC03 i1="11" i2="X" l="SPA"><s0>Partícula</s0>
<s2>FX</s2>
<s5>11</s5>
</fC03>
<fC03 i1="12" i2="X" l="FRE"><s0>Transfert charge</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="ENG"><s0>Charge transfer</s0>
<s5>12</s5>
</fC03>
<fC03 i1="12" i2="X" l="SPA"><s0>Transferencia carga</s0>
<s5>12</s5>
</fC03>
<fC03 i1="13" i2="X" l="FRE"><s0>Distribution</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="ENG"><s0>Distribution</s0>
<s5>13</s5>
</fC03>
<fC03 i1="13" i2="X" l="SPA"><s0>Distribución</s0>
<s5>13</s5>
</fC03>
<fC03 i1="14" i2="3" l="FRE"><s0>Calcul ab initio</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="3" l="ENG"><s0>Ab initio calculations</s0>
<s5>14</s5>
</fC03>
<fC03 i1="15" i2="X" l="FRE"><s0>Potentiel modèle</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="ENG"><s0>Model potential</s0>
<s5>15</s5>
</fC03>
<fC03 i1="15" i2="X" l="SPA"><s0>Potencial modelo</s0>
<s5>15</s5>
</fC03>
<fC03 i1="16" i2="X" l="FRE"><s0>Liaison hydrogène</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="ENG"><s0>Hydrogen bond</s0>
<s5>16</s5>
</fC03>
<fC03 i1="16" i2="X" l="SPA"><s0>Enlace hidrógeno</s0>
<s5>16</s5>
</fC03>
<fC03 i1="17" i2="X" l="FRE"><s0>Etude théorique</s0>
<s5>17</s5>
</fC03>
<fC03 i1="17" i2="X" l="ENG"><s0>Theoretical study</s0>
<s5>17</s5>
</fC03>
<fC03 i1="17" i2="X" l="SPA"><s0>Estudio teórico</s0>
<s5>17</s5>
</fC03>
<fC03 i1="18" i2="X" l="FRE"><s0>3115Q</s0>
<s4>INC</s4>
<s5>32</s5>
</fC03>
<fC03 i1="19" i2="X" l="FRE"><s0>3115A</s0>
<s4>INC</s4>
<s5>33</s5>
</fC03>
<fN21><s1>192</s1>
</fN21>
<fN44 i1="01"><s1>OTO</s1>
</fN44>
<fN82><s1>OTO</s1>
</fN82>
</pA>
</standard>
</inist>
</record>

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A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates

A portable intermolecular potential for molecular dynamics studies of NMA-NMA and NMA-H2O aggregates

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