Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials

Journal article


Goel, S., Knaggs, M., Goel, G., Zhou, X.W., Upadhyaya, H., Thakur, V.K., Bizarri, G., Tiwari, A., Murphy, A., Stukowski, A. and Matthews, A. (2020). Horizons of modern molecular dynamics simulation in digitalized solid freeform fabrication with advanced materials. Materials Today Chemistry. 18. https://doi.org/10.1016/j.mtchem.2020.100356
AuthorsGoel, S., Knaggs, M., Goel, G., Zhou, X.W., Upadhyaya, H., Thakur, V.K., Bizarri, G., Tiwari, A., Murphy, A., Stukowski, A. and Matthews, A.
Abstract

Our ability to shape and finish a component by combined methods of fabrication including (but not limited to) subtractive, additive, and/or no theoretical mass-loss/addition during the fabrication is now popularly known as solid freeform fabrication (SFF). Fabrication of a telescope mirror is a typical example where grinding and polishing processes are first applied to shape the mirror, and thereafter, an optical coating is usually applied to enhance its optical performance. The area of nanomanufacturing cannot grow without a deep knowledge of the fundamentals of materials and consequently, the use of computer simulations is now becoming ubiquitous. This article is intended to highlight the most recent advances in the computation benefit specific to the area of precision SFF as these systems are traversing through the journey of digitalization and Industry-4.0. Specifically, this article demonstrates that the application of the latest materials modelling approaches, based on techniques such as molecular dynamics, are enabling breakthroughs in applied precision manufacturing techniques.

KeywordsMD simulationGrowth processesAdditive manufacturingDigital manufacturing
Year2020
JournalMaterials Today Chemistry
Journal citation18
PublisherElsevier
Digital Object Identifier (DOI)https://doi.org/10.1016/j.mtchem.2020.100356
Web address (URL)https://www.sciencedirect.com/science/article/pii/S2468519420301166
Publication dates
Online22 Sep 2020
Publication process dates
Accepted19 Aug 2020
Deposited07 Dec 2020
Accepted author manuscript
License
File Access Level
Open
Permalink -

https://openresearch.lsbu.ac.uk/item/8v8vw

Restricted files

Accepted author manuscript

  • 4
    total views
  • 2
    total downloads
  • 1
    views this month
  • 0
    downloads this month

Export as

Related outputs

Recycling of waste coal dust for the energy-efficient fabrication of bricks: A laboratory to industrial-scale study
Vasić, M.V., Goel, G., Vasić, M. and Radojević, Z. (2021). Recycling of waste coal dust for the energy-efficient fabrication of bricks: A laboratory to industrial-scale study. Environmental Technology & Innovation.
Bactericidal Surfaces: An Emerging 21st Century Ultra-Precision Manufacturing and Materials Puzzle
Larrañaga-Altuna, M., Zabala, A., Llavori, I., Pearce, O., Nguyen, D.T., Caro, J., Mescheder, H., Endrino, J.L., Goel, G., Ayre, W.N., Seenivasagam, R.K., Tripathy, D.K., Armstrong, J. and Goel, S. (2021). Bactericidal Surfaces: An Emerging 21st Century Ultra-Precision Manufacturing and Materials Puzzle . Applied Physics Reviews.
An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of Gallium Arsenide
Fan, P., Goel, S., Luo, X., Yan, Y., Geng, Y. and Wang, Y. (2020). An atomistic investigation on the wear of diamond during atomic force microscope tip-based nanomachining of Gallium Arsenide. Computational Materials Science. 187, p. 110115. https://doi.org/10.1016/j.commatsci.2020.110115
New insights into the methods for predicting ground surface roughness in the age of digitalisation
Yuhang, P., Ping, Z., Ying, Y., Anupam, A., Yonghao, W., Dongming, G. and Goel, S. (2020). New insights into the methods for predicting ground surface roughness in the age of digitalisation. Precision Engineering. 67, pp. 393-418. https://doi.org/10.1016/j.precisioneng.2020.11.001
Bio-based Sustainable Aerogels for CO2 Capture: Opportunities and Outlook
Verma, A., Thakur, S., Goel, G., Robert, D., Matharu, A.V. and Thakur, V.K. (2020). Bio-based Sustainable Aerogels for CO2 Capture: Opportunities and Outlook. Current Research in Green and Sustainable Chemistry.
Influence of waste glass in the foaming process of open cell porous ceramic as filtration media for industrial wastewater
Shishkin, A., Aguedal, H., Goel, G., Peculevica, J., Newport, D. and Ozolins, J. (2020). Influence of waste glass in the foaming process of open cell porous ceramic as filtration media for industrial wastewater. Journal of Cleaner Production. https://doi.org/10.1016/j.jclepro.2020.124546
Horizons of modern molecular dynamics simulation in digitalised solid freeform fabrication with advanced materials
Goel, S. (2020). Horizons of modern molecular dynamics simulation in digitalised solid freeform fabrication with advanced materials. Materials Today Chemistry.
Nanomaterials based Biosensing: Methods and principle of detection
Kumar, N., Goel, G. and Goel, S. (2020). Nanomaterials based Biosensing: Methods and principle of detection. in: Joshi SN and Chandra P (ed.) Advanced Micro and Nano Manufacturing Technologies - Applications in Biochemical and Biomedical Engineering Springer Nature.
Phase evolution, morphological, optical and electrical properties of femtosecond pulsed laser deposited TiO2 thin films
Kumi-Barimah, E, Penhale-Jones, R, Salimian, A, Upadhyaya, H, Hasnath, A and Jose, G (2020). Phase evolution, morphological, optical and electrical properties of femtosecond pulsed laser deposited TiO2 thin films. Scientific Reports. 10 (1). https://doi.org/10.1038/s41598-020-67367-x
Surface Defect incorporated Diamond Machining of Silicon
Khatri, N., Barkachary, B.M., Muneeswaran, B/, Al-Sayegh, R., Luo, X. and Goel, S. (2020). Surface Defect incorporated Diamond Machining of Silicon. Int J of Extreme Manufacturing. 2 (4). https://doi.org/10.1088/2631-7990/abab4a
Distribution of shallow NV centers in diamond revealed by photoluminescence spectroscopy and nanomachining
Jadidi, M.F., Ozer, H.O., Goel, S, Kilpatrick, J.I., McEvoy, N., McCloskey, D., Donegan, J.F. and Cross, G.L.W. (2020). Distribution of shallow NV centers in diamond revealed by photoluminescence spectroscopy and nanomachining. Carbon. 167, pp. 114-121. https://doi.org/10.1016/j.carbon.2020.04.086
Elastic recovery of monocrystalline silicon during ultra-fine rotational grinding
Huang, N., Yan, Y., Zhou, P., Kang, R., Guo, D. and Goel, S. (2020). Elastic recovery of monocrystalline silicon during ultra-fine rotational grinding. Precision Engineering. 65, pp. 64-71. https://doi.org/10.1016/j.precisioneng.2020.05.004
Resilient and Agile Engineering Solutions to Address Societal Challenges like Coronavirus Pandemic
Goel, S., Hawi, S., Goel, G., Thakur, V.K., Pearce, O., Hoskins, C., Hussain, T., Agrawal, A., Upadhyaya, H., Cross, G. and Barber, A. (2020). Resilient and Agile Engineering Solutions to Address Societal Challenges like Coronavirus Pandemic. Materials Today Chemistry. https://doi.org/10.1016/j.mtchem.2020.100300
Synthesis of SnSe quantum dots by successive ionic layer adsorption and reaction (SILAR) method for efficient solar cells applications
Kishore Kumar, D, Loskot, J, Kříž, J, Bennett, N, Upadhyaya, HM, Sadhu, V, Venkata Reddy, C and Reddy, KR (2020). Synthesis of SnSe quantum dots by successive ionic layer adsorption and reaction (SILAR) method for efficient solar cells applications. Solar Energy. 199, pp. 570-574. https://doi.org/10.1016/j.solener.2020.02.050
Highly Conductive Zinc Oxide Based Transparent Conductive Oxide Films Prepared using RF Plasma Sputtering Under Reducing Atmosphere
Salimian, A., Upadhyaya, H., Hasnath, A., Aminishahsavarani, A., Pardo Sanchez, C., Anguilano, L., Uchechukwu O. and Sanchez, C (2020). Highly Conductive Zinc Oxide Based Transparent Conductive Oxide Films Prepared using RF Plasma Sputtering Under Reducing Atmosphere. Coatings. 10 (5), p. 472. https://doi.org/10.3390/coatings10050472
Fused deposition modeling-based additive manufacturing (3D printing): techniques for polymer material systems
Daminabo, SC, Goel, S, Grammatikos, SA, Nezhad, HY and Thakur, VK (2020). Fused deposition modeling-based additive manufacturing (3D printing): techniques for polymer material systems. Materials Today Chemistry. 16, pp. 100248-100248. https://doi.org/10.1016/j.mtchem.2020.100248
The Critical Raw Materials in Cutting Tools for Machining Applications: A Review
Goel, S. (2020). The Critical Raw Materials in Cutting Tools for Machining Applications: A Review. Materials MDPI. 13 (1377). https://doi.org/10.3390/ma13061377
An experimental study on lap joining of multiple sheets of aluminium alloy (AA 5754) using friction stir spot welding
Goel, S., Zlatanovic DL and Balos S (2020). An experimental study on lap joining of multiple sheets of aluminium alloy (AA 5754) using friction stir spot welding. International Journal of Advanced Manufacturing Technology. 107, pp. 3093-3107. https://doi.org/10.1007/s00170-020-05214-z
Towards an improved understanding of plasticity, friction and wear mechanisms in precipitate containing AZ91 Mg alloy
Kumar D, Goel, S., Gosvami N and Jain J (2020). Towards an improved understanding of plasticity, friction and wear mechanisms in precipitate containing AZ91 Mg alloy. Materialia. 10, p. 100640. https://doi.org/10.1016/j.mtla.2020.100640
Functional evaluation and testing of a newly developed Teleost’s Fish Otolith derived biocomposite coating for healthcare
Goel, S, Montanez, N. D., Carreno, H., Escobar, P., Estupinan, H. A., Pena, D. Y. and Endrino, J. L. (2020). Functional evaluation and testing of a newly developed Teleost’s Fish Otolith derived biocomposite coating for healthcare. Scientific Reports. 10 (1), pp. 1-16. https://doi.org/10.1038/s41598-019-57128-w
FDM-based Additive Manufacturing (3D Printing): Techniques for Polymer Material Systems
Goel, S, Daminabo, S. C., Grammatikos, S. A., Nezhad, H. Y. and Thakur, V. K. (2020). FDM-based Additive Manufacturing (3D Printing): Techniques for Polymer Material Systems. Materials Today Chemistry.
On the Use of the Theory of Critical Distances with Mesh Control for Fretting Fatigue Lifetime Assessment
Zabala, A., Infante-Garcia, Giner, E., Goel, S., Endrino, J.L. and Llavori, I. (2020). On the Use of the Theory of Critical Distances with Mesh Control for Fretting Fatigue Lifetime Assessment . Tribology International. 142, p. 105985. https://doi.org/https://doi.org/10.1016/j.triboint.2019.105985
Optimizing room temperature binder free TiO2 paste for high efficiency flexible polymer dye sensitized solar cells
Kishore Kumar, D, Hsu, MH, Ivaturi, A, Chen, B, Bennett, N and Upadhyaya, HM (2019). Optimizing room temperature binder free TiO2 paste for high efficiency flexible polymer dye sensitized solar cells. Flexible and Printed Electronics. 4 (1), pp. 015007-015007. https://doi.org/10.1088/2058-8585/ab02c4
Low-temperature titania-graphene quantum dots paste for flexible dye-sensitised solar cell applications
Kumar, DK, Suazo-Davila, D, García-Torres, D, Cook, NP, Ivaturi, A, Hsu, MH, Martí, AA, Cabrera, CR, Chen, B, Bennett, N and Upadhyaya, HM (2019). Low-temperature titania-graphene quantum dots paste for flexible dye-sensitised solar cell applications. Electrochimica Acta. 305, pp. 278-284. https://doi.org/10.1016/j.electacta.2019.03.040
Scalable screen-printing manufacturing process for graphene oxide platinum free alternative counter electrodes in efficient dye sensitized solar cells
Kumar, DK, Swami, SK, Dutta, V, Chen, B, Bennett, N and Upadhyaya, HM (2019). Scalable screen-printing manufacturing process for graphene oxide platinum free alternative counter electrodes in efficient dye sensitized solar cells. FlatChem. 15, pp. 100105-100105. https://doi.org/10.1016/j.flatc.2019.100105
Screen printed tin selenide films used as the counter electrodes in dye sensitized solar cells
Kishore Kumar, D, Popuri, SR, Swami, SK, Onuoha, OR, Bos, JW, Chen, B, Bennett, N and Upadhyaya, HM (2019). Screen printed tin selenide films used as the counter electrodes in dye sensitized solar cells. Solar Energy. 190, pp. 28-33. https://doi.org/10.1016/j.solener.2019.07.066
Fabrication of functionalised surfaces on Gum metal (Ti-30Nb) using micromachining
Hawi, S., Dickins, A., Pardal, G.R., Giusca, C., Pearce, O. and Goel, S. (2019). Fabrication of functionalised surfaces on Gum metal (Ti-30Nb) using micromachining . euspen’s 19th International Conference & Exhibition, Bilbao, ES, June 2019. Bilbao 03 - 07 Jun 2019 EUSPEN.
Suppressing the Use of Critical Raw Materials in Joining of AISI 304 Stainless Steel Using Activated Tungsten Inert Gas Welding
Balos, S., Dramicanin, M., Janjatovic, P., Zabunov, I., Pilic, B., Goel, S. and Szutkowska, M. (2019). Suppressing the Use of Critical Raw Materials in Joining of AISI 304 Stainless Steel Using Activated Tungsten Inert Gas Welding. Metals. 9 (11), p. 1187. https://doi.org/https://doi.org/10.3390/met9111187
The role of high-pressure coolant in the wear characteristics of WC-Co tools during the cutting of Ti–6Al–4V
Stolf, P., Paiva, J.M., Ahmed, Y.S., Endrina, J.L., Goel, S. and Veldhuis, S.C. (2019). The role of high-pressure coolant in the wear characteristics of WC-Co tools during the cutting of Ti–6Al–4V. Wear. 440-441, p. 203090. https://doi.org/10.1016/j.wear.2019.203090
The importance of wavelength for tight temperature control during µ-laser assisted machining
Dennis A, Goel, S., Al-Sayegh, R. and Neill W. O. (2019). The importance of wavelength for tight temperature control during µ-laser assisted machining . Journal of Micromanufacturing. https://doi.org/10.1177/2516598420917866
Incipient plasticity in tungsten during nanoindentation: Dependence on surface roughness, probe radius and crystal orientation
Beake B and Goel, S. (2018). Incipient plasticity in tungsten during nanoindentation: Dependence on surface roughness, probe radius and crystal orientation. International Journal of Refractory Metals and Hard Materials. 75, pp. 63-69. https://doi.org/https://doi.org/10.1016/j.ijrmhm.2018.03.020
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten
Goel, S., Cross, G., Stukowski, A., Gamsjager, E., Beake, B. and Agrawal, A. (2018). Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten. Computational Materials Science. 152, pp. 196-210. https://doi.org/https://doi.org/10.1016/j.commatsci.2018.04.044