Conference Talks
S Muthu Krishnan and Jayant K Singh, "Exploring cascaded adsorption cooling cycles with MOF- hydrocarbon integration: An accelerated computational framework using Bayesian Optimisation and Monte Carlo simulations"RARE2025, Khajuraho, 2025 | |
Riya Sharma, S Muthu Krishnan and Jayant K Singh, "Optimizing Adsorption Refrigeration with MOF-Propane Integration A Sustainable Approach"Thermodynamics'24, Delft, 2024 (Oral) | |
Riya Sharma, Tamangna Chakraborty and Jayant K Singh, "Designing Trimethylammonium-Functionalized PEEK Membranes Transport using Molecular Dynamis Simulations: Impact of Alkyl Chain Length and Functional Group Positioning on Ion Transport"Thermodynamics'24, Delft, 2024 (Poster) | |
Varad Daoo and Jayant K Singh, "Screening of Metal-Organic Frameworks for paraffin/olefin separation synergyzing molecular simulation, machine learning and active learning"Thermodynamics'24, Delft, 2024 (Poster) | |
Varad Daoo and Jayant K. Singh, "Screening of Metal-Organic Frameworks for paraffin/olefin separation synergyzing molecular simulation, machine learning and active learning"High Performance Computinng (HPC) Symposium, IIT Kanpur, 20 April, 2024 (Poster) | |
Muthu Krishnan, Riya Sharma and Jayant K Singh, "CoRE MOF Screening for Optimal Propane Adsorption Refrigeration"High Performance Computinng (HPC) Symposium, IIT Kanpur, 20 April, 2024 (Poster) | |
Muthu Krishnan, Riya Sharma and Jayant K Singh, "CoRE MOF Screening for Optimal Propane Adsorption Refrigeration"JNCASR-CECAM Conference MD@60, JNCASR Bangalore,2024 (Poster) | |
Mangesh Bhendale, Aindrila Indra and Jayant K. Singh, "Does freezing induce self-assembly of polymers? A molecular dynamics study"JNCASR-CECAM Conference MD@60, JNCASR Bangalore,2024 (Poster) | |
Riya Sharma, Mangesh Bhendale and Jayant K Singh, "Cosolvent induced Phase Transitionsin ABA Block Copolymers: Insights from MD Simulations"JNCASR-CECAM Conference MD@60, JNCASR Bangalore,2024 (Poster) | |
Varad Daoo and Jayant K. Singh, "Screening of Metal-Organic Frameworks for paraffin/olefin separation synergyzing molecular simulation, machine learning and active learning"JNCASR-CECAM Conference MD@60, JNCASR Bangalore,2024 (Poster) | |
M V Jyothirmai and Jayant K Singh, "A Combined DFT and Machine Learning-Driven Discovery of g-C3N4 based Single Atom Catalysts for Efficient Hydrogen Generation"EMRS2023 | |
Varad Daoo and Jayant K. Singh, "Screening of Metal-Organic Frameworks for paraffin/olefin separation synergyzing molecular simulation, machine learning and active learning"Symposium on "Molecular Simulations: Advances and Applications", IIT Bombay, 2023 (Poster) | |
Varad Daoo and Jayant K. Singh, "Screening of Metal-Organic Frameworks for paraffin/olefin separation synergyzing molecular simulation, machine learning and active learning"The 6th international conference on molecular simulations (ICMS 2023)(Poster) | |
Mangesh Bhendale and Jayant K. Singh, "Molecular insights on mixed micelles formed by ionic surfactant and nonionic block copolymer in water using coarse-grained molecular dynamics"The 6th international conference on molecular simulations (ICMS 2023)(Poster) | |
Mangesh Bhendale, Aindrila indra and Jayant K. Singh, "Does freezing induce self-assembly of polymers? A molecular dynamics study"Theoretical Chemistry Symposium-2023 (TCS-2023)(Poster) | |
Riya Sharma, Mangesh Bhendale and Jayant K Singh, "Cosolvent induced Phase Transitionsin ABA Block Copolymers: Insights from MD Simulations"Symposium on "Molecular Simulations: Advances and Applications", IIT Bombay, 2023 (Poster) | |
Mangesh Bhendale and Jayant K. Singh, "Interdigitated aggregation of polymer-surfactant system: A coarse-grained molecular dynamics study"Biennial Thermodynamics Conference Series (TSC), September 7 - 9, 2022, Bath, United Kingdom (Oral and Poster) | |
Mangesh Bhendale, Arpita Srivastava and Jayant K. Singh, "Insight into thermodynamics and morphology of different phases of pluronic L64 from molecular simulations using derived coarse-grained model"European Symposium on Applied Thermodynamics (ESAT), July 17 - 19, 2022, Graz, Austria (Oral) | |
Mangesh Bhendale, Arpita Srivastava and Jayant K. Singh, "Phase behavior of Pluronic L64 using multi-scale simulations"April 5- 16, 2021, ACS Spring (virtual) | |
Abram M and Singh JK, "High-Throughput Screening of Atomic Defects in MXenes for CO2 Capture, Activation, and Dissociation"MRS Brazil (virtual) 2021 | |
Halder P, Prerna and Singh JK,, "Building unit extraction package for metal-organic framework"ACS Spring 2021, April 5-16, 2021, (Virtual) | |
Tiwari S and Singh JK, "Insight into the mechanism of nanoparticle induced suppression of detergency: Theory, Modeling and Simulations"European Symposium on Applied Thermodynamics, 2020 (Oral) | |
Arun K Singh and Jayant K Singh, "Green, biodegradable, underwater superoleophobic waste potato peels layer for efficient gravity-directed oil/water separation and water-soluble dyes removal simultaneously"Indo-German joint scientific workshop on membrane for water and energy, February 18 - 20, 2019, CSIR-CSMRI, Bhavanagar, Gujarat, India. | |
Prerna, Amrita Goswami and Jayant K Singh, "Study of Ice Nucleation on Defect Incorporated Silver Iodide Surface"Theoretical Chemistry Symposium, February 13-16, 2019, BITS Pilani, Rajasthan, India. | |
Shruti Mishra and Jayant K Singh, "Development of novel mixed matrix nanocomposite membrane for simultaneous separation of heavy metals from contaminated water: Application in real water treatment"6th IWA-RMTC, December 10-12, 2018, Maharaja Sayajirao University of Baroda, Gujarat, India. | |
Shruti Mishra and Jayant K Singh, "Membrane separations for the desalination of water: Materials, processes, applications and transport theory"GIAN course, October 29 - November 2, 2018, IIT Roorkee, India. | |
Arun K Singh and Jayant K Singh, "Membrane separations for the desalination of water: Materials, processes, applications and transport theory"GIAN course, October 29 - November 2, 2018, IIT Roorkee, India. | |
Manish Maurya and Jayant K Singh, "Sequestration of SO2/CO2 from flue gas using Graphene sponge - a simulation study"CompFlu, December 18-20, 2017, IIT Madras, Chennai, India. | |
Atanu K Metya and Jayant K Singh, "Freezing of Supercooled Aqueous Salt Solutions on Surfaces"RARE, December 07-10, 2017, Jaypee Palace Hotels & Convention Centre, Agra, India. | |
Atanu K Metya, Jayant K Singh and Florian Muller-Plathe, "Ice nucleation on nano-textured surfaces: Influence of surface fraction, pillar height and wetting states"ICMS, October 23-26, 2017, Shanghai, China | |
Parul Katiyar and Jayant K Singh, "A coarse-grain molecular dynamics study of oil-water interfaces in the presence of silica nanoparticles and nonionic surfactants"Thermodynamics, September 05-08, 2017, Edinburgh, UK. | |
Atanu K Metya and Jayant K Singh, "Heterogeneous nucleation of supercooled water nano-droplet and droplet containing nanoparticles on rough and smooth surfaces: a molecular dynamics investigation"ICNAA, June 25-30, 2017, Helsinki, Finland. | |
Parul Katiyar and Jayant K Singh, "Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium"Faraday Discussion, February 6-9, 2016, IIT Mumbai, India. | |
K Anitha, Sadanandam Namasani and Jayant K Singh, "Molecular Dynamics Simulations of Heavy Metal Ion Rejection Through Functionalized Nanoporous Graphene Membrane"ChEmference2015 IIT Hyderabad, December 5-6, 2015, Hyderabad, India. | |
Bhandary D, Vasumathi V, MNDS Cordeiro and Jayant K Singh, "Understanding the formation of Janus particles from Nano Droplets of Alkyl Thiols"MRS-Brazil Meeting 2015, October 27-30, 2015, Rio De Janeiro, Brazil. | |
Debdip Bhandary, Z Benkova, MNDS Cordeiro and Jayant K Singh, "Wetting on grafted thermo-responsive polymer brushes: A Molecular Dynamics Study"Thermodynamics-2015, September 15-18, 2015, Copenhagen, Denmark. | |
Tarak K. Patra, Parul Katiyar, Jayant K Singh, "Substrate directed self-assembly of anisotropic nanoparticles"2nd Soft Matter Young Investigators Meeting, December 18-20, 2014, Pondicherry, India | |
Arnab Bose, Atanu K Metya, Jayant K Singh, "Effect of electric field on structures and dynamics of nano-confined water"Physical Chemistry Chemical Physics 9th Liquid Matter Conference, July 21-25, Lisbon, Portugal (2014) | |
Debdip Bhandary, Kartik Srivastava, Rajat Srivastava and Jayant K Singh, "Effect of electric field on the vapor-liquid phase transition of nano-confined methanol and ethanol"ESAT-2014, July 6-9, 2014, Eindhoven, Netherland | |
K Anitha, Jayant K Singh, "Screening of Ligands and Solvents for Removal of Alkali Metal Ions from Aqueous-Organic systems using Molecular Simulation"DAE-BRNS Symposium on Current Trends in Theortical Chemistry(CTTC-2013), Mumbai, India. | |
Namsani Sadanandam, Nisanth N. Nair and Jayant K Singh, "Structural, optical and electronic properties of PMMA and ZnS nanocomposite using DFT and Molecular Dynamics"CTTC-2013,BARC-Mumbai, India. | |
Arnab Bose, Atanu Metya and Jayant K. Singh, "Effect of Electric Field on Nano-confined Water, DAE-BRNS Symposium on Current Trends on Theoretical Chemistry"CTTC-2013, BARC-Mumbai, India. | |
Atanu K Metya, Sandip Khan and Jayant K Singh, "Wetting Transition of Ethanol-Water Droplet on Smooth and Textured Surfaces"International Conference on Molecular Simulation, November 18-20, 2013, Kobe, Japan. | |
Debdip bhandary, Sandip Khan and Jayant K Singh, "Molecular Dynamic Study of Self-assembled monolayer of n-Alkanols on Mica Surface"AICHE-2013, November 3-8, 2013, San Francisco, USA. | |
Atanu K. Metya, Sandip Khan and Jayant K Singh, "Wetting Transition of Ethanol-Water Droplet On Smooth and Pillared Surfaces: A Molecular Dynamic Study"AICHE-2013, November 3-8, 2013, San Francisco, USA. | |
Ashish Bhateja, Jayant K Singh and Ishan Sharma, "Axial motion of horizontally vibrated disks in a zigzag channel"ICCMS-2012, 9-12 December, Hyderabad, India | |
Das C and Singh JK, "On the melting of confined Lennard-Jones solids"AIChE, October 31, 2012, Pittsburg, USA. | |
Kumar U, Metya AK and Singh JK, "Study of transport properties and stress analysis using macro and atomistic simulations for Lithium based rechargeable batteries"AIChE, October 31, 2012, Pittsburg, USA. | |
Patra TK and Singh JK, "Shape and size effects of nanoparticles on the properties of nanocomposite"Foundations of Molecular Modeling and Simulation, Portland, USA, July 22-27, 2012 | |
Das C and Singh JK, "On the melting of confined solids"Foundations of Molecular Modeling and Simulation, Portland, USA, July 22-27, 2012 | |
Ashish Bhateja, Ishan Sharma and Jayant K Singh, "Segregation in horizontally vibrated granular mixtures"ESMC 2012, 9-13th July, Graz, Austria | |
Patra TK and Singh JK, "Structure and transport of charged polymer over flat and orthogonal surface"Thermodynamics 2011, Athens, Greece, September 1-3, 2011 | |
Patra TK and Singh JK, "Transport properties of polymeric fluid in 2D and 3D"8th Liquid Matter Conference (LMC), Wien, Austria, September 6-10,2011 | |
Khan S and Singh JK, "Estimation of free energy of water droplet during transition between Wenzel to Cassie state: A molecular dynamic study"AIChE Annual Meeting, Minnesota, U.S.A, Oct 16-21, (2011) | |
Patra TK and Singh JK, "Structure and dynamics of polymers over multiple surfaces"AIChE Annual Meeting, Minnesota, U.S.A, Oct 16-21, (2011) | |
Srivastava R, Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores"ESAT 2011, St. Petersburg, Russia, June 25-27 (2011) | |
Mitra S, Ali Sk M, Khan S, Tulishetty S and Singh JK, "Solvation of Sr2+ metal ion in different solvents: DFT and MD study"55th DAE Solid state Physics Sysposium 26, Manipal University, India, December 26-30(2010) | |
Srivastava R, Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores"55th DAE Solid State Physics Symposium, Manipal University, India, December 26-30 (2010) | |
Mitra S, Ali Sk M, Khan S and Singh JK, "Solvation of Sr2+ metal ion in different solvents: DFT and MD study"Theoritical Chemistry Symposium 2010, IIT Kanpur, December 8-12 (2010). | |
Patra TK, Hens A and Singh JK, "Dynamics and phase equilibria of 2D polymeric fluid"TCS10 (Theoretical Chemistry Symposium), IIT Kanpur, December 8-12 (2010) | |
Srivastava R, Docherty H, Singh JK and Cummings PT, "Phase transition of water in graphite and mica pores"AIChE Annual Meeting, Salt Lake City, Utah, U.S.A , November 7-12 (2010) | |
Khan S and Singh JK, "Phase transitions of associating molecules near active surfaces"Reach Symposium, IIT Kanpur, October 10-12 (2010) | |
Singh SK Srivastava R and Singh JK, "Phase diagram of fluids confined at nanoscale"Reach Symposium, IIT Kanpur, India, October 10-12 (2010) | |
Khan S and Singh JK, "Self assembled monolayer of n-alkanols on mica surface"Chemference 2010, IIT Kanpur, July 13-14 (2010) | |
Patra TK and Singh JK, "DNA separation in nano devices"Chemference 2010 IIT Kanpur, July 13-14 (2010) | |
Khan S and Singh JK, "Self assembled monolayer of n-alkanols on mica surface: A molecular dynamic study"8th Liblice conference, Brno, Czech Republic, June 13-18 (2010) | |
Dutta RC, Khan S and Singh JK, "Wetting transition of water on smooth and texture surface"PPPEPD, May 16-21,Suzhou,Jiangsu, China (2010) | |
Singh SK and Singh JK, "Effect of Pore Morphology on Phase Transition and Crossover Behavior"PPPEPD, May 16-21, Suzhou,Jiangsu, China (2010) | |
Khan S and Singh JK, "Prewetting of associating fluids near an active surface"PLMMP 2010, May 21-24, Kyiv, Ukraine | |
Singh SK Srinivas,MVP and Singh JK, "Design of novel materials for the separation of organic impurities from aqueous medium"International Conference of Environmental Health and Technology (EH&T 2010) (13th March, 2010) IIT Kanpur | |
Singh JK, "Fluid Near Surfaces"Indo-American Frontiers of Engineering, March 10-13, Agra, India 2010 | |
Patra TK and Singh JK, "HPC for Designing Nano Machines and Processes"ATIP symposium on HPC in India, Supercomputing 09, Portland, November 14-20 (2009) | |
Bhateja A, Prakash P, Sharma I, Mishra BK and Singh JK, "Three dimensional numerical modeling of horizontal axis planetary mill with variable transmission ratio"International Seminar on Mineral Processing Technology, Bhabaneswar, 2009 | |
Bhattacharya S, Ghosh A, Singh D, Patra TK,Singh JK, Gurunath R, "Electrophoretic Transport of Nucleic Acids through Nanostructured Surfaces"AICHE Annual Meeting, Nashville, USA, 2009 | |
Huang H, Singh JK and Kwak SK, "Structure and phase behaviours of confined fluids in single walled nanotubes"AICHE,USA, 2009 | |
Khan S, Kawak SK and Singh JK, "Phase transitions of associating fluids near surfaces"AICHE Annual Meeting,USA, 2009 | |
Singh SK and Singh JK, "Critical Properties of fluids in nanopores: Crossover from 3D to 2D"AICHE Annual Meeting,USA, 2009 | |
Singh SK and Singh JK, "Critical Properties of fluids in nanopores: Crossover from 3D to 2D"Thermodynamics 2009, Imperial College London,UK, 2009 | |
Singh SK and Singh JK, "Vapor-liquid critical and interfacial properties of semi-flexible chain molecules in nanopores-A molecular modeling study"Asian Particle Symposium, Delhi, 2009 | |
Khan S and Singh JK, "Wetting transition and boundary tension of dimer forming associating fluids"Asian Particle Symposium, Delhi, 2009 | |
Dutta RC and Singh JK, "Molecular dynamics of nanoscale wetting of water on grooved patterned surfaces"Asian Particle Symposium, Delhi, 2009 | |
Singh SK and Singh JK, "Significance of Pore Size and Porosity of Mesoporous Materials Over its Surface Area for Separation of Vegetable Oil from an Aqueous Solution"International Conference on Separation Process, Varanasi, 2009 | |
Bhateja A, Singh JK and Sharma I, "Axial segregation in horizontally vibrated granular materials: A numerical study"International association for computer methods and advances in geomechanics, Goa, 2008 | |
Singh SK, Jana S and Singh JK, "Critical properties of fluids in nanopores"Chemical engineers congress, Chandigarh 2008 | |
Singh SK, Jana S, Kwak SK and Singh JK, "Thermophysical properties of confined fluids"American institute of chemical engineers annual meeting, USA, 2008 | |
Singh JK and Saha J, "Surface phase morphological transitions on functional surfaces"American institute of chemical engineers annual meeting, USA, 2008 | |
Singh JK, "Wetting transitions on functional surfaces, Nanomemembranes"FORTH -ICT, Greece, June 2008 | |
Gazali P, Kwak S and Singh JK, "Interface mixing behaviour of Lennard-Jones FCC(100) thin film"American institute of chemical engineers annual meeting, USA, 2008 | |
Kwak Sk, Huang H and Singh JK, "Structure,fluid-solid coexistence and phase transition of model fluids in cylindrical pore"American institute of chemical engineers annual meeting, USA, 2008 | |
Singh SK, Singh JK, and Deo G, "Effect of surface characteristics and pore size of nano confinements on the thermophysical properties of natural gas components"NCFCE, IIT Guwahati 2007 | |
Singh JK, "Phase behaviour, Interfacial properties, structure and dynamics of complex fluid"Reach IITK, 2007 | |
Kanodia R, Agarwal U and Singh JK, "Phase coexistence and Interfacial Properties of simple fluid confined in a disordered porous material"International workshop on the physics of mesoscopic and disordered materials, IIT Kanpur, 2006 | |
Kwak SK Singh JK and J.Adhikari, "Vapor-liquid phase coexistence curves for Morse fluids by grand-canonical transition-matrix Monte Carlo simulation"Regional Symposium on Chemical Engineering, Singapore, 2006 | |
Singh JK, Benjamin KM, and Kofke DA, "Cluster Integral Calculations Via Mayer-Sampling Molecular Simulation: Higher-Order Virial Coefficients, Thermodynamic Properties, and Molecular Clustering"American Institute of Chemical Engineers, Annual Meeting, USA,2005 | |
Kawk SK and Singh JK, "Bulk and Interfacial Properties of Simple Confined Fluids"American Institute of Chemical Engineers Annual Meeting,USA, 2005 | |
Singh JK, Kwak SK and Kofke DA, "Mayer Sampling: Evaluation of Cluster Integrals Using Free-energy Perturbation Methods"American Institute of Chemical Engineers Annual Meeting, USA, 2004 | |
Singh JK and Kofke DA, "Mayer Sampling: Calculation of Cluster Integrals Using Free-energy Perturbation Methods"Midwest Thermodynamics and Statistical Mechanics Conference, USA, 2004 | |
Kofke DA, Singh JK, Kwak SK and Di WU, "Etomica, an API for molecular simulation"Intl conference on Properties and Phase Equilibria for Product and Process design, Snowbird, Utah, USA, 2004 | |
Singh JK and Kofke DA, "Molecular simulation study of surface tension of associating fluids: A Monte Carlo Study"Intl conference on Properties and Phase Equilibria for Product and Process design, Snowbird, Utah, USA, 2004 | |
Singh JK, Kofke DA, Errington JR and Jones M, "Parallelization of grand-canonical ensemble simulations for Surface Tension Calculation"American Institute of Chemical Engineers, annual meeting, USA, 2003 | |
Kofke DA, and Singh JK, "Effect of molecular association on vapor-liquid surface tension"ACS Meeting,USA, 2003 | |
Singh JK and Kofke DA, ""Effect of molecular association and solutes on vapor-liquid interfacial properties: A Monte Carlo Study"American Institute of Chemical Engineers, annual meeting, USA, 2003 | |
Singh JK and Kofke DA, "Molecular Simulation study of fundamental effects of molecular association on properties of fluid interface"Foundations of Molecular Modeling and Simulation, Keystone, CO, USA, 2003 | |
Singh JK, Iacovella CR and Kofke DA, "Etomica, an API for molecular simulation"Foundations of Molecular Modeling and Simulation, Keystone, CO, USA, 2003 |