Multiscale simulation of nanodrop over surfaces with varying hydrophilicity

Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative,...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Saha, Avik [verfasserIn] Das, Arup Kumar [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method

Übergeordnetes Werk:	Enthalten in: Computer physics communications - Amsterdam : North Holland Publ. Co., 1969, 294
Übergeordnetes Werk:	volume:294

DOI / URN:	10.1016/j.cpc.2023.108963

Katalog-ID:	ELV065290801

Internformat


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245	1	0	\|a Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
264		1	\|c 2023
336			\|a nicht spezifiziert \|b zzz \|2 rdacontent
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520			\|a Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver.
650		4	\|a Multiscale
650		4	\|a Drop, Boundary force
650		4	\|a Molecular dynamics
650		4	\|a Volume of fluid
650		4	\|a Finite volume method
700	1		\|a Das, Arup Kumar \|e verfasserin \|0 (orcid)0000-0002-2323-4745 \|4 aut
773	0	8	\|i Enthalten in \|t Computer physics communications \|d Amsterdam : North Holland Publ. Co., 1969 \|g 294 \|h Online-Ressource \|w (DE-627)266014453 \|w (DE-600)1466511-6 \|w (DE-576)074959662 \|7 nnns
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912			\|a GBV_ILN_187
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912			\|a GBV_ILN_2112
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912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2470
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Indexfelder

author_variant	a s as a k d ak akd
matchkey_str	sahaavikdasarupkumar:2023----:utsaeiuainfaorpvrufcsiha
hierarchy_sort_str	2023
bklnumber	33.06 54.80
publishDate	2023
allfields	10.1016/j.cpc.2023.108963 doi (DE-627)ELV065290801 (ELSEVIER)S0010-4655(23)00308-9 DE-627 ger DE-627 rda eng 004 530 VZ 33.06 bkl 54.80 bkl Saha, Avik verfasserin aut Multiscale simulation of nanodrop over surfaces with varying hydrophilicity 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver. Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method Das, Arup Kumar verfasserin (orcid)0000-0002-2323-4745 aut Enthalten in Computer physics communications Amsterdam : North Holland Publ. Co., 1969 294 Online-Ressource (DE-627)266014453 (DE-600)1466511-6 (DE-576)074959662 nnns volume:294 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-MAT GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.06 Mathematische Methoden der Physik VZ 54.80 Angewandte Informatik VZ AR 294
spelling	10.1016/j.cpc.2023.108963 doi (DE-627)ELV065290801 (ELSEVIER)S0010-4655(23)00308-9 DE-627 ger DE-627 rda eng 004 530 VZ 33.06 bkl 54.80 bkl Saha, Avik verfasserin aut Multiscale simulation of nanodrop over surfaces with varying hydrophilicity 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver. Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method Das, Arup Kumar verfasserin (orcid)0000-0002-2323-4745 aut Enthalten in Computer physics communications Amsterdam : North Holland Publ. Co., 1969 294 Online-Ressource (DE-627)266014453 (DE-600)1466511-6 (DE-576)074959662 nnns volume:294 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-MAT GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.06 Mathematische Methoden der Physik VZ 54.80 Angewandte Informatik VZ AR 294
allfields_unstemmed	10.1016/j.cpc.2023.108963 doi (DE-627)ELV065290801 (ELSEVIER)S0010-4655(23)00308-9 DE-627 ger DE-627 rda eng 004 530 VZ 33.06 bkl 54.80 bkl Saha, Avik verfasserin aut Multiscale simulation of nanodrop over surfaces with varying hydrophilicity 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver. Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method Das, Arup Kumar verfasserin (orcid)0000-0002-2323-4745 aut Enthalten in Computer physics communications Amsterdam : North Holland Publ. Co., 1969 294 Online-Ressource (DE-627)266014453 (DE-600)1466511-6 (DE-576)074959662 nnns volume:294 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-MAT GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.06 Mathematische Methoden der Physik VZ 54.80 Angewandte Informatik VZ AR 294
allfieldsGer	10.1016/j.cpc.2023.108963 doi (DE-627)ELV065290801 (ELSEVIER)S0010-4655(23)00308-9 DE-627 ger DE-627 rda eng 004 530 VZ 33.06 bkl 54.80 bkl Saha, Avik verfasserin aut Multiscale simulation of nanodrop over surfaces with varying hydrophilicity 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver. Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method Das, Arup Kumar verfasserin (orcid)0000-0002-2323-4745 aut Enthalten in Computer physics communications Amsterdam : North Holland Publ. Co., 1969 294 Online-Ressource (DE-627)266014453 (DE-600)1466511-6 (DE-576)074959662 nnns volume:294 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-MAT GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.06 Mathematische Methoden der Physik VZ 54.80 Angewandte Informatik VZ AR 294
allfieldsSound	10.1016/j.cpc.2023.108963 doi (DE-627)ELV065290801 (ELSEVIER)S0010-4655(23)00308-9 DE-627 ger DE-627 rda eng 004 530 VZ 33.06 bkl 54.80 bkl Saha, Avik verfasserin aut Multiscale simulation of nanodrop over surfaces with varying hydrophilicity 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver. Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method Das, Arup Kumar verfasserin (orcid)0000-0002-2323-4745 aut Enthalten in Computer physics communications Amsterdam : North Holland Publ. Co., 1969 294 Online-Ressource (DE-627)266014453 (DE-600)1466511-6 (DE-576)074959662 nnns volume:294 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-MAT GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.06 Mathematische Methoden der Physik VZ 54.80 Angewandte Informatik VZ AR 294
language	English
source	Enthalten in Computer physics communications 294 volume:294
sourceStr	Enthalten in Computer physics communications 294 volume:294
format_phy_str_mv	Article
bklname	Mathematische Methoden der Physik Angewandte Informatik
institution	findex.gbv.de
topic_facet	Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method
dewey-raw	004
isfreeaccess_bool	false
container_title	Computer physics communications
authorswithroles_txt_mv	Saha, Avik @@aut@@ Das, Arup Kumar @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	266014453
dewey-sort	14
id	ELV065290801
language_de	englisch
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author	Saha, Avik
spellingShingle	Saha, Avik ddc 004 bkl 33.06 bkl 54.80 misc Multiscale misc Drop, Boundary force misc Molecular dynamics misc Volume of fluid misc Finite volume method Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
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topic_title	004 530 VZ 33.06 bkl 54.80 bkl Multiscale simulation of nanodrop over surfaces with varying hydrophilicity Multiscale Drop, Boundary force Molecular dynamics Volume of fluid Finite volume method
topic	ddc 004 bkl 33.06 bkl 54.80 misc Multiscale misc Drop, Boundary force misc Molecular dynamics misc Volume of fluid misc Finite volume method
topic_unstemmed	ddc 004 bkl 33.06 bkl 54.80 misc Multiscale misc Drop, Boundary force misc Molecular dynamics misc Volume of fluid misc Finite volume method
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title	Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
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title_full	Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
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title_sort	multiscale simulation of nanodrop over surfaces with varying hydrophilicity
title_auth	Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
abstract	Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver.
abstractGer	Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver.
abstract_unstemmed	Macroscale solvers primarily depend on empirical constitutive relations, which curbs their applicability and reliability. On the other hand, though the microscale solver is much more accurate, it cannot be used for engineering scale domains because of the high computational cost. As an alternative, in the present study, a new adiabatic two-phase multiscale solver has been developed by coupling Finite volume and molecular dynamics solvers with the help of the domain decomposition method. Due to the finiteness of the molecular subdomain, molecules near the boundary miss forces from the missing molecules. An effort has been made to develop a new boundary force model which mimics the effect of those missing molecules. The spreading of a drop has been simulated over surfaces with varying hydrophilicity using the solver and compared with the result of full molecular dynamics simulation. Further, the computational time has been compared with the full molecular dynamics simulation for different drop sizes to show the usefulness of the developed model. Drop translation over biphilic surfaces has also been simulated with the new solver.
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title_short	Multiscale simulation of nanodrop over surfaces with varying hydrophilicity
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doi_str	10.1016/j.cpc.2023.108963
up_date	2024-07-06T22:30:54.572Z
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Multiscale simulation of nanodrop over surfaces with varying hydrophilicity

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